1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid

C14H17FO4S — CID 43519392

IUPAC1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccccc2F)CCCCCC1
InChIInChI=1S/C14H17FO4S/c15-11-7-3-4-8-12(11)20(18,19)14(13(16)17)9-5-1-2-6-10-14/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,17)
InChIKeyNZQOPEDQLYXAIW-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.78
Rot. Bonds3

About 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid

1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid (PubChem CID 43519392) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid
PubChem CID43519392
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccccc2F)CCCCCC1
InChIInChI=1S/C14H17FO4S/c15-11-7-3-4-8-12(11)20(18,19)14(13(16)17)9-5-1-2-6-10-14/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,17)
InChIKeyNZQOPEDQLYXAIW-UHFFFAOYSA-N
XLogP2.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Benzenesulfonyl-4-cyano-heptanedioic acid
CID 2729254
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2-Benzenesulfonyl-2-methyl-octanoic acid
CID 281290
2-Methyl-1,1-dioxo-2,3-dihydro-1H-benzo(b)thiophene-2-carboxylic acid
CID 5079559
1-(Benzenesulfonyl)cyclopentane-1-carboxylic acid
CID 14938070
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Cyclohexanecarboxylic acid, 1-(phenylsulfonyl)-, methyl ester
CID 93583
2-[4-(2,2-Difluoroethanesulfonyl)phenyl]acetic acid
CID 54594523
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
CID 135019281
3-Cyclopentyl-2-(3-fluoro-4-methanesulfonyl-phenyl)-propionic acid
CID 22315198
2-(4-Fluoro-3-methylsulfonylphenyl)acetic acid
CID 22315312
3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid
CID 22917687

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid (CID 43519392) is 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccccc2F)CCCCCC1.
What is the InChIKey of 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid?
The InChIKey is NZQOPEDQLYXAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c15-11-7-3-4-8-12(11)20(18,19)14(13(16)17)9-5-1-2-6-10-14/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,17).
What are the key properties of 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid?
1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid has a molecular weight of 300.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 43519392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).