sodium 2-chloroprop-2-ene-1-sulfonate

C3H4ClNaO3S — CID 23671251

IUPACsodium 2-chloroprop-2-ene-1-sulfonate
SMILESC=C(Cl)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H5ClO3S.Na/c1-3(4)2-8(5,6)7;/h1-2H2,(H,5,6,7);/q;+1/p-1
InChIKeyCTSOZQKYNVGYKF-UHFFFAOYSA-M
MW178.57 g/mol
LogP-2.71
Rot. Bonds2

About sodium 2-chloroprop-2-ene-1-sulfonate

sodium 2-chloroprop-2-ene-1-sulfonate (PubChem CID 23671251) has the molecular formula C3H4ClNaO3S and a molecular weight of 178.57 g/mol. Its IUPAC name is sodium 2-chloroprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 2-chloroprop-2-ene-1-sulfonate
PubChem CID23671251
Molecular FormulaC3H4ClNaO3S
Molecular Weight178.57 g/mol
Exact Mass177.95
IUPAC Namesodium 2-chloroprop-2-ene-1-sulfonate
SMILESC=C(Cl)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H5ClO3S.Na/c1-3(4)2-8(5,6)7;/h1-2H2,(H,5,6,7);/q;+1/p-1
InChIKeyCTSOZQKYNVGYKF-UHFFFAOYSA-M
XLogP-2.71
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 5-2.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Chloroprop-2-ene-1-sulfonyl chloride
CID 13971496
2-Chloroprop-2-ene-1-sulfonamide
CID 19437345
Sodium 3-chlorobut-2-ene-1-sulphonate
CID 23692767
2-Chloroprop-2-ene-1-sulfonyl fluoride
CID 165749827
2-Chloroprop-2-ene-1-sulfonic acid
CID 151312
sodium (Z)-3-chlorobut-2-ene-1-sulfonate
CID 23676091
2-Chloroprop-2-ene-1-sulfinate
CID 57123117
Sodium 1-chloroprop-2-ene-1-sulfonate
CID 87991938
sodium (E)-2,3-dichloroprop-2-ene-1-sulfonate
CID 139720180
Sodium 2-chlorobut-2-ene-1-sulfonate
CID 163676179
Sodium 3-chloroprop-2-ene-1-sulfonate
CID 174356336
Sodium;chloro prop-2-ene-1-sulfonate;hydride
CID 174732222

Frequently Asked Questions

What is the IUPAC name of sodium 2-chloroprop-2-ene-1-sulfonate?
The IUPAC name of sodium 2-chloroprop-2-ene-1-sulfonate (CID 23671251) is sodium 2-chloroprop-2-ene-1-sulfonate.
What is the SMILES notation for sodium 2-chloroprop-2-ene-1-sulfonate?
The canonical SMILES for sodium 2-chloroprop-2-ene-1-sulfonate is C=C(Cl)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-chloroprop-2-ene-1-sulfonate?
The InChIKey is CTSOZQKYNVGYKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5ClO3S.Na/c1-3(4)2-8(5,6)7;/h1-2H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-chloroprop-2-ene-1-sulfonate?
sodium 2-chloroprop-2-ene-1-sulfonate has a molecular weight of 178.57 g/mol, XLogP of -2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloroprop-2-ene-1-sulfonate is sourced from PubChem (CID 23671251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).