6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid

C13H17ClO4S — CID 58110176

IUPAC6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
SMILESCS(=O)(=O)c1ccc(C(CCCCCl)C(=O)O)cc1
InChIInChI=1S/C13H17ClO4S/c1-19(17,18)11-7-5-10(6-8-11)12(13(15)16)4-2-3-9-14/h5-8,12H,2-4,9H2,1H3,(H,15,16)
InChIKeyRTNLHGWBWUYKHI-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.67
Rot. Bonds7

About 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid

6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid (PubChem CID 58110176) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid.

Molecular Properties

Compound Name6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
PubChem CID58110176
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Name6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
SMILESCS(=O)(=O)c1ccc(C(CCCCCl)C(=O)O)cc1
InChIInChI=1S/C13H17ClO4S/c1-19(17,18)11-7-5-10(6-8-11)12(13(15)16)4-2-3-9-14/h5-8,12H,2-4,9H2,1H3,(H,15,16)
InChIKeyRTNLHGWBWUYKHI-UHFFFAOYSA-N
XLogP2.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.67
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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Related Compounds

6-chloro-2-(6-chloro-3-pyridinyl)hexanoic acid
CID 58110161
(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid
CID 66908618
5-(4-methylsulfonylphenyl)hexanoic acid
CID 112514130
7-methyl-2-phenyloctanoic acid
CID 83162771
2-(4-fluorophenyl)heptanoic acid
CID 79435490
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
3-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]propane-1-sulfonamide
CID 43654382
2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid
CID 59331329
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
2-(4-nitrophenyl)heptanoic acid
CID 18177956
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid?
The IUPAC name of 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid (CID 58110176) is 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid.
What is the SMILES notation for 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid?
The canonical SMILES for 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid is CS(=O)(=O)c1ccc(C(CCCCCl)C(=O)O)cc1.
What is the InChIKey of 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid?
The InChIKey is RTNLHGWBWUYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-19(17,18)11-7-5-10(6-8-11)12(13(15)16)4-2-3-9-14/h5-8,12H,2-4,9H2,1H3,(H,15,16).
What are the key properties of 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid?
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid has a molecular weight of 304.80 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid is sourced from PubChem (CID 58110176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).