2-chlorosulfonylbutanoic acid

C4H7ClO4S — CID 21454133

IUPAC2-chlorosulfonylbutanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cl
InChIInChI=1S/C4H7ClO4S/c1-2-3(4(6)7)10(5,8)9/h3H,2H2,1H3,(H,6,7)
InChIKeyPONULSMGOYYMMD-UHFFFAOYSA-N
MW186.62 g/mol
LogP0.42
Rot. Bonds3

About 2-chlorosulfonylbutanoic acid

2-chlorosulfonylbutanoic acid (PubChem CID 21454133) has the molecular formula C4H7ClO4S and a molecular weight of 186.62 g/mol. Its IUPAC name is 2-chlorosulfonylbutanoic acid.

Molecular Properties

Compound Name2-chlorosulfonylbutanoic acid
PubChem CID21454133
Molecular FormulaC4H7ClO4S
Molecular Weight186.62 g/mol
Exact Mass185.98
IUPAC Name2-chlorosulfonylbutanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)Cl
InChIInChI=1S/C4H7ClO4S/c1-2-3(4(6)7)10(5,8)9/h3H,2H2,1H3,(H,6,7)
InChIKeyPONULSMGOYYMMD-UHFFFAOYSA-N
XLogP0.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Related Compounds

2-methylsulfonylbutanoic acid
CID 18360997
2-sulfamoylbutanoic acid
CID 21241990
2-(phenylsulfonimidoyl)butanoic acid
CID 86629473
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(cyclopropylmethylsulfonyl)butanoic acid
CID 104539595
2-(2-methoxyethylsulfonyl)butanoic acid
CID 43808940
1-chloro-1-oxobutane-2-sulfonic acid
CID 57124585
2-(2-cyanoethylsulfonyl)butanoic acid
CID 82531717
2-oxo-3-sulfopentanoic acid
CID 151903506
2-[2-(carbamoylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 105354486
2-chloro-2-ethylsulfonylacetic acid
CID 88794676
2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354445

Frequently Asked Questions

What is the IUPAC name of 2-chlorosulfonylbutanoic acid?
The IUPAC name of 2-chlorosulfonylbutanoic acid (CID 21454133) is 2-chlorosulfonylbutanoic acid.
What is the SMILES notation for 2-chlorosulfonylbutanoic acid?
The canonical SMILES for 2-chlorosulfonylbutanoic acid is CCC(C(=O)O)S(=O)(=O)Cl.
What is the InChIKey of 2-chlorosulfonylbutanoic acid?
The InChIKey is PONULSMGOYYMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO4S/c1-2-3(4(6)7)10(5,8)9/h3H,2H2,1H3,(H,6,7).
What are the key properties of 2-chlorosulfonylbutanoic acid?
2-chlorosulfonylbutanoic acid has a molecular weight of 186.62 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorosulfonylbutanoic acid is sourced from PubChem (CID 21454133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).