4-chlorosulfonyl-3-methylbutanoic acid

C5H9ClO4S — CID 54065499

IUPAC4-chlorosulfonyl-3-methylbutanoic acid
SMILESCC(CC(=O)O)CS(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-4(2-5(7)8)3-11(6,9)10/h4H,2-3H2,1H3,(H,7,8)
InChIKeyMCQNRGQWDDXGCA-UHFFFAOYSA-N
MW200.64 g/mol
LogP0.67
Rot. Bonds4

About 4-chlorosulfonyl-3-methylbutanoic acid

4-chlorosulfonyl-3-methylbutanoic acid (PubChem CID 54065499) has the molecular formula C5H9ClO4S and a molecular weight of 200.64 g/mol. Its IUPAC name is 4-chlorosulfonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-3-methylbutanoic acid
PubChem CID54065499
Molecular FormulaC5H9ClO4S
Molecular Weight200.64 g/mol
Exact Mass199.99
IUPAC Name4-chlorosulfonyl-3-methylbutanoic acid
SMILESCC(CC(=O)O)CS(=O)(=O)Cl
InChIInChI=1S/C5H9ClO4S/c1-4(2-5(7)8)3-11(6,9)10/h4H,2-3H2,1H3,(H,7,8)
InChIKeyMCQNRGQWDDXGCA-UHFFFAOYSA-N
XLogP0.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-3-methylbutanoic acid?
The IUPAC name of 4-chlorosulfonyl-3-methylbutanoic acid (CID 54065499) is 4-chlorosulfonyl-3-methylbutanoic acid.
What is the SMILES notation for 4-chlorosulfonyl-3-methylbutanoic acid?
The canonical SMILES for 4-chlorosulfonyl-3-methylbutanoic acid is CC(CC(=O)O)CS(=O)(=O)Cl.
What is the InChIKey of 4-chlorosulfonyl-3-methylbutanoic acid?
The InChIKey is MCQNRGQWDDXGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO4S/c1-4(2-5(7)8)3-11(6,9)10/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 4-chlorosulfonyl-3-methylbutanoic acid?
4-chlorosulfonyl-3-methylbutanoic acid has a molecular weight of 200.64 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-3-methylbutanoic acid is sourced from PubChem (CID 54065499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).