7-chloro-7-methylsulfonylheptanoic acid

C8H15ClO4S — CID 71325865

IUPAC7-chloro-7-methylsulfonylheptanoic acid
SMILESCS(=O)(=O)C(Cl)CCCCCC(=O)O
InChIInChI=1S/C8H15ClO4S/c1-14(12,13)7(9)5-3-2-4-6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyHWINDQOFGLNJTI-UHFFFAOYSA-N
MW242.72 g/mol
LogP1.63
Rot. Bonds7

About 7-chloro-7-methylsulfonylheptanoic acid

7-chloro-7-methylsulfonylheptanoic acid (PubChem CID 71325865) has the molecular formula C8H15ClO4S and a molecular weight of 242.72 g/mol. Its IUPAC name is 7-chloro-7-methylsulfonylheptanoic acid.

Molecular Properties

Compound Name7-chloro-7-methylsulfonylheptanoic acid
PubChem CID71325865
Molecular FormulaC8H15ClO4S
Molecular Weight242.72 g/mol
Exact Mass242.04
IUPAC Name7-chloro-7-methylsulfonylheptanoic acid
SMILESCS(=O)(=O)C(Cl)CCCCCC(=O)O
InChIInChI=1S/C8H15ClO4S/c1-14(12,13)7(9)5-3-2-4-6-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyHWINDQOFGLNJTI-UHFFFAOYSA-N
XLogP1.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-7-methylsulfonylheptanoic acid?
The IUPAC name of 7-chloro-7-methylsulfonylheptanoic acid (CID 71325865) is 7-chloro-7-methylsulfonylheptanoic acid.
What is the SMILES notation for 7-chloro-7-methylsulfonylheptanoic acid?
The canonical SMILES for 7-chloro-7-methylsulfonylheptanoic acid is CS(=O)(=O)C(Cl)CCCCCC(=O)O.
What is the InChIKey of 7-chloro-7-methylsulfonylheptanoic acid?
The InChIKey is HWINDQOFGLNJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO4S/c1-14(12,13)7(9)5-3-2-4-6-8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 7-chloro-7-methylsulfonylheptanoic acid?
7-chloro-7-methylsulfonylheptanoic acid has a molecular weight of 242.72 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-7-methylsulfonylheptanoic acid is sourced from PubChem (CID 71325865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).