4-cycloheptylsulfonylbenzoic acid

C14H18O4S — CID 82925823

IUPAC4-cycloheptylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C2CCCCCC2)cc1
InChIInChI=1S/C14H18O4S/c15-14(16)11-7-9-13(10-8-11)19(17,18)12-5-3-1-2-4-6-12/h7-10,12H,1-6H2,(H,15,16)
InChIKeyOVXYTTBXGPCQIS-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.88
Rot. Bonds3

About 4-cycloheptylsulfonylbenzoic acid

4-cycloheptylsulfonylbenzoic acid (PubChem CID 82925823) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-cycloheptylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-cycloheptylsulfonylbenzoic acid
PubChem CID82925823
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name4-cycloheptylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)C2CCCCCC2)cc1
InChIInChI=1S/C14H18O4S/c15-14(16)11-7-9-13(10-8-11)19(17,18)12-5-3-1-2-4-6-12/h7-10,12H,1-6H2,(H,15,16)
InChIKeyOVXYTTBXGPCQIS-UHFFFAOYSA-N
XLogP2.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764
4-cyclopentylsulfonyl-N'-hydroxybenzenecarboximidamide
CID 82501901
4-cyclopentylsulfonyl-N-(1-methylcyclohexyl)benzamide
CID 100665401
5-cycloheptylsulfonyl-2-fluorobenzoic acid
CID 82928547
2-bromo-5-cyclohexylsulfonylbenzoic acid
CID 43323171
4-chloro-3-cyclohexylsulfonylbenzoic acid
CID 43323793
N-(1-amino-2-methylpropan-2-yl)-4-cyclopentylsulfonylbenzamide
CID 119523127
3-[(4-cyclopentylsulfonylbenzoyl)-methylamino]propanoic acid
CID 119362869
(4-cyclopentylsulfonylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561781
3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
3-cyclopentylsulfonyl-4-methylbenzoic acid
CID 43140797
2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetic acid
CID 75075997

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptylsulfonylbenzoic acid?
The IUPAC name of 4-cycloheptylsulfonylbenzoic acid (CID 82925823) is 4-cycloheptylsulfonylbenzoic acid.
What is the SMILES notation for 4-cycloheptylsulfonylbenzoic acid?
The canonical SMILES for 4-cycloheptylsulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)C2CCCCCC2)cc1.
What is the InChIKey of 4-cycloheptylsulfonylbenzoic acid?
The InChIKey is OVXYTTBXGPCQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c15-14(16)11-7-9-13(10-8-11)19(17,18)12-5-3-1-2-4-6-12/h7-10,12H,1-6H2,(H,15,16).
What are the key properties of 4-cycloheptylsulfonylbenzoic acid?
4-cycloheptylsulfonylbenzoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptylsulfonylbenzoic acid is sourced from PubChem (CID 82925823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).