sodium 3-chloro-2-hydroxypropane-1-sulfonic acid

C3H7ClNaO4S+ — CID 19438256

IUPACsodium 3-chloro-2-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CCl.[Na+]
InChIInChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1
InChIKeyTZLNJNUWVOGZJU-UHFFFAOYSA-N
MW197.59 g/mol
LogP-3.52
Rot. Bonds3

About sodium 3-chloro-2-hydroxypropane-1-sulfonic acid

sodium 3-chloro-2-hydroxypropane-1-sulfonic acid (PubChem CID 19438256) has the molecular formula C3H7ClNaO4S+ and a molecular weight of 197.59 g/mol. Its IUPAC name is sodium 3-chloro-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Namesodium 3-chloro-2-hydroxypropane-1-sulfonic acid
PubChem CID19438256
Molecular FormulaC3H7ClNaO4S+
Molecular Weight197.59 g/mol
Exact Mass196.96
IUPAC Namesodium 3-chloro-2-hydroxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CCl.[Na+]
InChIInChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1
InChIKeyTZLNJNUWVOGZJU-UHFFFAOYSA-N
XLogP-3.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.59
LogP ≤ 5-3.52
H-Bond Donors ≤ 52
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-chloro-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of sodium 3-chloro-2-hydroxypropane-1-sulfonic acid (CID 19438256) is sodium 3-chloro-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for sodium 3-chloro-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for sodium 3-chloro-2-hydroxypropane-1-sulfonic acid is O=S(=O)(O)CC(O)CCl.[Na+].
What is the InChIKey of sodium 3-chloro-2-hydroxypropane-1-sulfonic acid?
The InChIKey is TZLNJNUWVOGZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1.
What are the key properties of sodium 3-chloro-2-hydroxypropane-1-sulfonic acid?
sodium 3-chloro-2-hydroxypropane-1-sulfonic acid has a molecular weight of 197.59 g/mol, XLogP of -3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 19438256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).