4-chloro-3-octylsulfonylbenzoic acid

C15H21ClO4S — CID 43323778

IUPAC4-chloro-3-octylsulfonylbenzoic acid
SMILESCCCCCCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H21ClO4S/c1-2-3-4-5-6-7-10-21(19,20)14-11-12(15(17)18)8-9-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKeyYZRZPJCIDAFEIB-UHFFFAOYSA-N
MW332.85 g/mol
LogP4.17
Rot. Bonds9

About 4-chloro-3-octylsulfonylbenzoic acid

4-chloro-3-octylsulfonylbenzoic acid (PubChem CID 43323778) has the molecular formula C15H21ClO4S and a molecular weight of 332.85 g/mol. Its IUPAC name is 4-chloro-3-octylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-octylsulfonylbenzoic acid
PubChem CID43323778
Molecular FormulaC15H21ClO4S
Molecular Weight332.85 g/mol
Exact Mass332.08
IUPAC Name4-chloro-3-octylsulfonylbenzoic acid
SMILESCCCCCCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H21ClO4S/c1-2-3-4-5-6-7-10-21(19,20)14-11-12(15(17)18)8-9-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18)
InChIKeyYZRZPJCIDAFEIB-UHFFFAOYSA-N
XLogP4.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 54.17
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-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43323787
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3-heptylsulfonylbenzoic acid
CID 43322983
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
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-octylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-octylsulfonylbenzoic acid (CID 43323778) is 4-chloro-3-octylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-octylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-octylsulfonylbenzoic acid is CCCCCCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-octylsulfonylbenzoic acid?
The InChIKey is YZRZPJCIDAFEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4S/c1-2-3-4-5-6-7-10-21(19,20)14-11-12(15(17)18)8-9-13(14)16/h8-9,11H,2-7,10H2,1H3,(H,17,18).
What are the key properties of 4-chloro-3-octylsulfonylbenzoic acid?
4-chloro-3-octylsulfonylbenzoic acid has a molecular weight of 332.85 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-octylsulfonylbenzoic acid is sourced from PubChem (CID 43323778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).