1-chloro-2-hydroxypropane-1-sulfonic acid

C3H7ClO4S — CID 14348892

IUPAC1-chloro-2-hydroxypropane-1-sulfonic acid
SMILESCC(O)C(Cl)S(=O)(=O)O
InChIInChI=1S/C3H7ClO4S/c1-2(5)3(4)9(6,7)8/h2-3,5H,1H3,(H,6,7,8)
InChIKeyGFMVRKHJUHZLMB-UHFFFAOYSA-N
MW174.60 g/mol
LogP-0.18
Rot. Bonds2

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

1-chloro-2-hydroxypropane-1-sulfonic acid (PubChem CID 14348892) has the molecular formula C3H7ClO4S and a molecular weight of 174.60 g/mol. Its IUPAC name is 1-chloro-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-chloro-2-hydroxypropane-1-sulfonic acid
PubChem CID14348892
Molecular FormulaC3H7ClO4S
Molecular Weight174.60 g/mol
Exact Mass173.98
IUPAC Name1-chloro-2-hydroxypropane-1-sulfonic acid
SMILESCC(O)C(Cl)S(=O)(=O)O
InChIInChI=1S/C3H7ClO4S/c1-2(5)3(4)9(6,7)8/h2-3,5H,1H3,(H,6,7,8)
InChIKeyGFMVRKHJUHZLMB-UHFFFAOYSA-N
XLogP-0.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.60
LogP ≤ 5-0.18
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'}

Analyze 1-chloro-2-hydroxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-1-ethylsulfonylpropan-2-ol
CID 102550019
1-fluoro-2-hydroxypropane-1-sulfonic acid
CID 149010434
sulfuric acid;tetramethylphosphanium
CID 87132357
chloroform;methanesulfonic acid
CID 158495186
sodium propane-2-sulfonic acid
CID 23363435
azane;propan-2-ol;sulfuric acid
CID 174667034
sodium;hydride;1-hydroxyethanesulfonic acid;hydrochloride
CID 173117052
(1S)-1-chloropropane-1,2-diol
CID 57125002
2-deuteriopropane-2-sulfonic acid
CID 172728862
1-fluoropropane-2-sulfonic acid;hydrofluoride
CID 174429339
methanesulfonic acid;methanetriol
CID 174918384
methanesulfonic acid;1-sulfanylethanol
CID 174795676

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 1-chloro-2-hydroxypropane-1-sulfonic acid (CID 14348892) is 1-chloro-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 1-chloro-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 1-chloro-2-hydroxypropane-1-sulfonic acid is CC(O)C(Cl)S(=O)(=O)O.
What is the InChIKey of 1-chloro-2-hydroxypropane-1-sulfonic acid?
The InChIKey is GFMVRKHJUHZLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO4S/c1-2(5)3(4)9(6,7)8/h2-3,5H,1H3,(H,6,7,8).
What are the key properties of 1-chloro-2-hydroxypropane-1-sulfonic acid?
1-chloro-2-hydroxypropane-1-sulfonic acid has a molecular weight of 174.60 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 14348892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).