4-chloro-3-pentylsulfonylbenzoic acid

C12H15ClO4S — CID 43323777

IUPAC4-chloro-3-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClO4S/c1-2-3-4-7-18(16,17)11-8-9(12(14)15)5-6-10(11)13/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyAZUTVCNHMZCBOI-UHFFFAOYSA-N
MW290.77 g/mol
LogP3.00
Rot. Bonds6

About 4-chloro-3-pentylsulfonylbenzoic acid

4-chloro-3-pentylsulfonylbenzoic acid (PubChem CID 43323777) has the molecular formula C12H15ClO4S and a molecular weight of 290.77 g/mol. Its IUPAC name is 4-chloro-3-pentylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-pentylsulfonylbenzoic acid
PubChem CID43323777
Molecular FormulaC12H15ClO4S
Molecular Weight290.77 g/mol
Exact Mass290.04
IUPAC Name4-chloro-3-pentylsulfonylbenzoic acid
SMILESCCCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H15ClO4S/c1-2-3-4-7-18(16,17)11-8-9(12(14)15)5-6-10(11)13/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyAZUTVCNHMZCBOI-UHFFFAOYSA-N
XLogP3.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43323787
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
2-butylsulfonyl-1-chloro-4-methylbenzene
CID 159505087
4-chloro-3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309827
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
N-butylbutan-1-amine;4-chloro-3-(dibutylsulfamoyl)benzoic acid
CID 158708751

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-pentylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-pentylsulfonylbenzoic acid (CID 43323777) is 4-chloro-3-pentylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-pentylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-pentylsulfonylbenzoic acid is CCCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-pentylsulfonylbenzoic acid?
The InChIKey is AZUTVCNHMZCBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4S/c1-2-3-4-7-18(16,17)11-8-9(12(14)15)5-6-10(11)13/h5-6,8H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 4-chloro-3-pentylsulfonylbenzoic acid?
4-chloro-3-pentylsulfonylbenzoic acid has a molecular weight of 290.77 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-pentylsulfonylbenzoic acid is sourced from PubChem (CID 43323777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).