4-chloro-4-oxobutane-1-sulfonic acid

C4H7ClO4S — CID 57151767

IUPAC4-chloro-4-oxobutane-1-sulfonic acid
SMILESO=C(Cl)CCCS(=O)(=O)O
InChIInChI=1S/C4H7ClO4S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,7,8,9)
InChIKeyDDMIXKZXVRTVAE-UHFFFAOYSA-N
MW186.62 g/mol
LogP0.42
Rot. Bonds4

About 4-chloro-4-oxobutane-1-sulfonic acid

4-chloro-4-oxobutane-1-sulfonic acid (PubChem CID 57151767) has the molecular formula C4H7ClO4S and a molecular weight of 186.62 g/mol. Its IUPAC name is 4-chloro-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-chloro-4-oxobutane-1-sulfonic acid
PubChem CID57151767
Molecular FormulaC4H7ClO4S
Molecular Weight186.62 g/mol
Exact Mass185.98
IUPAC Name4-chloro-4-oxobutane-1-sulfonic acid
SMILESO=C(Cl)CCCS(=O)(=O)O
InChIInChI=1S/C4H7ClO4S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,7,8,9)
InChIKeyDDMIXKZXVRTVAE-UHFFFAOYSA-N
XLogP0.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.62
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxopentane-1-sulfonic acid
CID 58091797
2-methylidene-5-sulfopentanoic acid
CID 158153220
calcium bis(4-sulfobutanoate)
CID 87400000
octane-1,8-disulfonic acid
CID 18172926
CID 88853027
CID 88853027
4-[[4-[(4-chloro-4-oxobutyl)sulfonylmethyl]phenyl]methylsulfonyl]butanoyl chloride
CID 101056141
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
4,7-dioxooctane-1-sulfonic acid
CID 160806996
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
4-sulfanylidenepentane-1-sulfonic acid
CID 24887369
5-(dimethylsulfamoyl)pentanoyl chloride
CID 28704865

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-chloro-4-oxobutane-1-sulfonic acid (CID 57151767) is 4-chloro-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-chloro-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-chloro-4-oxobutane-1-sulfonic acid is O=C(Cl)CCCS(=O)(=O)O.
What is the InChIKey of 4-chloro-4-oxobutane-1-sulfonic acid?
The InChIKey is DDMIXKZXVRTVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO4S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,7,8,9).
What are the key properties of 4-chloro-4-oxobutane-1-sulfonic acid?
4-chloro-4-oxobutane-1-sulfonic acid has a molecular weight of 186.62 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 57151767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).