2-(chlorosulfonylmethyl)-4-methylpentanoic acid

C7H13ClO4S — CID 57096895

IUPAC2-(chlorosulfonylmethyl)-4-methylpentanoic acid
SMILESCC(C)CC(CS(=O)(=O)Cl)C(=O)O
InChIInChI=1S/C7H13ClO4S/c1-5(2)3-6(7(9)10)4-13(8,11)12/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyIYZVDMHCWWAEIL-UHFFFAOYSA-N
MW228.70 g/mol
LogP1.30
Rot. Bonds5

About 2-(chlorosulfonylmethyl)-4-methylpentanoic acid

2-(chlorosulfonylmethyl)-4-methylpentanoic acid (PubChem CID 57096895) has the molecular formula C7H13ClO4S and a molecular weight of 228.70 g/mol. Its IUPAC name is 2-(chlorosulfonylmethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(chlorosulfonylmethyl)-4-methylpentanoic acid
PubChem CID57096895
Molecular FormulaC7H13ClO4S
Molecular Weight228.70 g/mol
Exact Mass228.02
IUPAC Name2-(chlorosulfonylmethyl)-4-methylpentanoic acid
SMILESCC(C)CC(CS(=O)(=O)Cl)C(=O)O
InChIInChI=1S/C7H13ClO4S/c1-5(2)3-6(7(9)10)4-13(8,11)12/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyIYZVDMHCWWAEIL-UHFFFAOYSA-N
XLogP1.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(chlorosulfonylmethyl)-4-methylpentanoic acid?
The IUPAC name of 2-(chlorosulfonylmethyl)-4-methylpentanoic acid (CID 57096895) is 2-(chlorosulfonylmethyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(chlorosulfonylmethyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(chlorosulfonylmethyl)-4-methylpentanoic acid is CC(C)CC(CS(=O)(=O)Cl)C(=O)O.
What is the InChIKey of 2-(chlorosulfonylmethyl)-4-methylpentanoic acid?
The InChIKey is IYZVDMHCWWAEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO4S/c1-5(2)3-6(7(9)10)4-13(8,11)12/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(chlorosulfonylmethyl)-4-methylpentanoic acid?
2-(chlorosulfonylmethyl)-4-methylpentanoic acid has a molecular weight of 228.70 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chlorosulfonylmethyl)-4-methylpentanoic acid is sourced from PubChem (CID 57096895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).