1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid

C14H17FO4S — CID 43519382

IUPAC1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(F)cc2)CCCCCC1
InChIInChI=1S/C14H17FO4S/c15-11-5-7-12(8-6-11)20(18,19)14(13(16)17)9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,16,17)
InChIKeyYNJPCFFMRDMJAJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.78
Rot. Bonds3

About 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid

1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid (PubChem CID 43519382) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid
PubChem CID43519382
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(F)cc2)CCCCCC1
InChIInChI=1S/C14H17FO4S/c15-11-5-7-12(8-6-11)20(18,19)14(13(16)17)9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,16,17)
InChIKeyYNJPCFFMRDMJAJ-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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid (CID 43519382) is 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(F)cc2)CCCCCC1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid?
The InChIKey is YNJPCFFMRDMJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c15-11-5-7-12(8-6-11)20(18,19)14(13(16)17)9-3-1-2-4-10-14/h5-8H,1-4,9-10H2,(H,16,17).
What are the key properties of 1-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid?
1-(4-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-(4-fluorophenyl)sulfonylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 43519382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).