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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

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Chemistry

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Also known as:

Molecular Formula

C₆H₁₅O₉S₃+

Molecular Weight

327.4 g/mol

InChI Key

BKNRAWXNNQMHQB-UHFFFAOYSA-O

1 2D Structure

Sulphoxyethyl Cellulose

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxyethyl-bis(2-sulfooxyethyl)sulfanium

2.1.2 InChI

InChI=1S/C6H14O9S3/c7-1-4-16(5-2-14-17(8,9)10)6-3-15-18(11,12)13/h7H,1-6H2,(H-,8,9,10,11,12,13)/p+1

2.1.3 InChI Key

BKNRAWXNNQMHQB-UHFFFAOYSA-O

2.1.4 Canonical SMILES

C(C[S+](CCOS(=O)(=O)O)CCOS(=O)(=O)O)O

2.2 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₅O₉S₃+
Molecular Weight	327.4 g/mol
XLogP3	-1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	326.98782057 g/mol
Monoisotopic Mass	326.98782057 g/mol
Topological Polar Surface Area	165 Å²
Heavy Atom Count	18
Formal Charge	1
Complexity	365
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1