2-chloro-3-chlorosulfonylpropanoic acid

C3H4Cl2O4S — CID 130893069

IUPAC2-chloro-3-chlorosulfonylpropanoic acid
SMILESO=C(O)C(Cl)CS(=O)(=O)Cl
InChIInChI=1S/C3H4Cl2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1H2,(H,6,7)
InChIKeyRGFXYIWPQYDINQ-UHFFFAOYSA-N
MW207.03 g/mol
LogP0.25
Rot. Bonds3

About 2-chloro-3-chlorosulfonylpropanoic acid

2-chloro-3-chlorosulfonylpropanoic acid (PubChem CID 130893069) has the molecular formula C3H4Cl2O4S and a molecular weight of 207.03 g/mol. Its IUPAC name is 2-chloro-3-chlorosulfonylpropanoic acid.

Molecular Properties

Compound Name2-chloro-3-chlorosulfonylpropanoic acid
PubChem CID130893069
Molecular FormulaC3H4Cl2O4S
Molecular Weight207.03 g/mol
Exact Mass205.92
IUPAC Name2-chloro-3-chlorosulfonylpropanoic acid
SMILESO=C(O)C(Cl)CS(=O)(=O)Cl
InChIInChI=1S/C3H4Cl2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1H2,(H,6,7)
InChIKeyRGFXYIWPQYDINQ-UHFFFAOYSA-N
XLogP0.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.03
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloroethane-1,2-disulfonyl chloride
CID 87546755
2,5,5-trichloropentanoic acid
CID 101279897
(1-chlorosulfonyl-3-methylbutan-2-yl)carbamic acid
CID 18694097
2-chloro-11-sulfoundecanoic acid
CID 121217362
azanium 3-chloro-4-hydroxy-4-oxobutanoate
CID 88769059
2-chloro-2-ethylsulfonylacetic acid
CID 88794676
2-chlorosulfonylbutanoic acid
CID 21454133
2,5-dichlorohexanoic acid
CID 101280267
2-chloropent-4-enoic acid
CID 20540306
methyl 3-chlorosulfonyl-2-hydroxypropanoate
CID 130593524
2-chloro-5-oxopentanoic acid
CID 54235519
2,4-dichloro-4,4-difluorobutanoic acid
CID 131101651

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-chlorosulfonylpropanoic acid?
The IUPAC name of 2-chloro-3-chlorosulfonylpropanoic acid (CID 130893069) is 2-chloro-3-chlorosulfonylpropanoic acid.
What is the SMILES notation for 2-chloro-3-chlorosulfonylpropanoic acid?
The canonical SMILES for 2-chloro-3-chlorosulfonylpropanoic acid is O=C(O)C(Cl)CS(=O)(=O)Cl.
What is the InChIKey of 2-chloro-3-chlorosulfonylpropanoic acid?
The InChIKey is RGFXYIWPQYDINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1H2,(H,6,7).
What are the key properties of 2-chloro-3-chlorosulfonylpropanoic acid?
2-chloro-3-chlorosulfonylpropanoic acid has a molecular weight of 207.03 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-chlorosulfonylpropanoic acid is sourced from PubChem (CID 130893069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).