sodium 3-chloroprop-1-ene-2-sulfonate

C3H4ClNaO3S — CID 122360518

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

About sodium 3-chloroprop-1-ene-2-sulfonate

sodium 3-chloroprop-1-ene-2-sulfonate (PubChem CID 122360518) has the molecular formula C3H4ClNaO3S and a molecular weight of 178.57 g/mol. Its IUPAC name is sodium 3-chloroprop-1-ene-2-sulfonate.

Molecular Properties

Compound Namesodium 3-chloroprop-1-ene-2-sulfonate
PubChem CID122360518
Molecular FormulaC3H4ClNaO3S
Molecular Weight178.57 g/mol
Exact Mass177.95
IUPAC Namesodium 3-chloroprop-1-ene-2-sulfonate
SMILESC=C(CCl)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H5ClO3S.Na/c1-3(2-4)8(5,6)7;/h1-2H2,(H,5,6,7);/q;+1/p-1
InChIKeyMZZXFSGDQRYFIC-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-chloroprop-1-ene-2-sulfonate?
The IUPAC name of sodium 3-chloroprop-1-ene-2-sulfonate (CID 122360518) is sodium 3-chloroprop-1-ene-2-sulfonate.
What is the SMILES notation for sodium 3-chloroprop-1-ene-2-sulfonate?
The canonical SMILES for sodium 3-chloroprop-1-ene-2-sulfonate is C=C(CCl)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-chloroprop-1-ene-2-sulfonate?
The InChIKey is MZZXFSGDQRYFIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5ClO3S.Na/c1-3(2-4)8(5,6)7;/h1-2H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 3-chloroprop-1-ene-2-sulfonate?
sodium 3-chloroprop-1-ene-2-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 3-chloroprop-1-ene-2-sulfonate is sourced from PubChem (CID 122360518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).