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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Ncgc00166400-01, Dsstox_cid_28956, Dsstox_rid_83221, Dsstox_gsid_49030, Chembl3188745, Dtxsid4049030

Molecular Formula

CH₇NaO₅S

Molecular Weight

154.12 g/mol

InChI Key

VJWVWUHJLZEHOU-UHFFFAOYSA-N

1 2D Structure

Sodium Formaldehyde Sulfoxylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;sulfinomethanolate;dihydrate

2.1.2 InChI

InChI=1S/CH3O3S.Na.2H2O/c2-1-5(3)4;;;/h1H2,(H,3,4);;2*1H2/q-1;+1;;

2.1.3 InChI Key

VJWVWUHJLZEHOU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C([O-])S(=O)O.O.O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ncgc00166400-01

2. Dsstox_cid_28956

3. Dsstox_rid_83221

4. Dsstox_gsid_49030

5. Chembl3188745

6. Dtxsid4049030

7. Tox21_113558

8. Cas-6035-47-8

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	CH₇NaO₅S
Molecular Weight	154.12 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	153.99118878 g/mol
Monoisotopic Mass	153.99118878 g/mol
Topological Polar Surface Area	81.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	46.1
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	4