3-chlorosulfonyl-2-methylpropanoic acid

C4H7ClO4S — CID 57104169

IUPAC3-chlorosulfonyl-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Cl)C(=O)O
InChIInChI=1S/C4H7ClO4S/c1-3(4(6)7)2-10(5,8)9/h3H,2H2,1H3,(H,6,7)
InChIKeyUUAGUKCPZOCWKV-UHFFFAOYSA-N
MW186.62 g/mol
LogP0.28
Rot. Bonds3

About 3-chlorosulfonyl-2-methylpropanoic acid

3-chlorosulfonyl-2-methylpropanoic acid (PubChem CID 57104169) has the molecular formula C4H7ClO4S and a molecular weight of 186.62 g/mol. Its IUPAC name is 3-chlorosulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-2-methylpropanoic acid
PubChem CID57104169
Molecular FormulaC4H7ClO4S
Molecular Weight186.62 g/mol
Exact Mass185.98
IUPAC Name3-chlorosulfonyl-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Cl)C(=O)O
InChIInChI=1S/C4H7ClO4S/c1-3(4(6)7)2-10(5,8)9/h3H,2H2,1H3,(H,6,7)
InChIKeyUUAGUKCPZOCWKV-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-2-methylpropanoic acid?
The IUPAC name of 3-chlorosulfonyl-2-methylpropanoic acid (CID 57104169) is 3-chlorosulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 3-chlorosulfonyl-2-methylpropanoic acid?
The canonical SMILES for 3-chlorosulfonyl-2-methylpropanoic acid is CC(CS(=O)(=O)Cl)C(=O)O.
What is the InChIKey of 3-chlorosulfonyl-2-methylpropanoic acid?
The InChIKey is UUAGUKCPZOCWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO4S/c1-3(4(6)7)2-10(5,8)9/h3H,2H2,1H3,(H,6,7).
What are the key properties of 3-chlorosulfonyl-2-methylpropanoic acid?
3-chlorosulfonyl-2-methylpropanoic acid has a molecular weight of 186.62 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 57104169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).