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CAS 120202-68-8

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Also known as: 120202-68-8, Clopidogrelcamphorsulfonate, 2-(2-chlorophenyl)-2-(6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl)acetic acid,(7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulfonic acid, F21438, 202c688, [(1r,4s)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methyl (2s)-2-(2-chlorophenyl)-2-(6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl)acetate

Molecular Formula

C₂₆H₃₂ClNO₆S₂

Molecular Weight

554.1 g/mol

InChI Key

XEENARPWPCQXST-LGPMUQLOSA-N

1 2D Structure

CAS 120202-68-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

2.1.2 InChI

InChI=1S/C16H16ClNO2S.C10H16O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,7,9,15H,6,8,10H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t15-;7-,10-/m00/s1

2.1.3 InChI Key

XEENARPWPCQXST-LGPMUQLOSA-N

2.1.4 Canonical SMILES

CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C.COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3

2.1.5 Isomeric SMILES

CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C.COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 120202-68-8

2. Clopidogrelcamphorsulfonate

3. 2-(2-chlorophenyl)-2-(6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl)acetic Acid,(7,7-dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulfonic Acid

4. F21438

5. 202c688

6. [(1r,4s)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic Acid;methyl (2s)-2-(2-chlorophenyl)-2-(6,7-dihydro-4h-thieno[3,2-c]pyridin-5-yl)acetate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₂ClNO₆S₂
Molecular Weight	554.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	553.1359578 g/mol
Monoisotopic Mass	553.1359578 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	785
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2