5-cycloheptylsulfonyl-2-fluorobenzoic acid

C14H17FO4S — CID 82928547

IUPAC5-cycloheptylsulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CCCCCC2)ccc1F
InChIInChI=1S/C14H17FO4S/c15-13-8-7-11(9-12(13)14(16)17)20(18,19)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,16,17)
InChIKeyMGFWCCZPOQWYEI-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.02
Rot. Bonds3

About 5-cycloheptylsulfonyl-2-fluorobenzoic acid

5-cycloheptylsulfonyl-2-fluorobenzoic acid (PubChem CID 82928547) has the molecular formula C14H17FO4S and a molecular weight of 300.35 g/mol. Its IUPAC name is 5-cycloheptylsulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cycloheptylsulfonyl-2-fluorobenzoic acid
PubChem CID82928547
Molecular FormulaC14H17FO4S
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name5-cycloheptylsulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CCCCCC2)ccc1F
InChIInChI=1S/C14H17FO4S/c15-13-8-7-11(9-12(13)14(16)17)20(18,19)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,16,17)
InChIKeyMGFWCCZPOQWYEI-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cycloheptylsulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-cycloheptylsulfonyl-2-fluorobenzoic acid (CID 82928547) is 5-cycloheptylsulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-cycloheptylsulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-cycloheptylsulfonyl-2-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)C2CCCCCC2)ccc1F.
What is the InChIKey of 5-cycloheptylsulfonyl-2-fluorobenzoic acid?
The InChIKey is MGFWCCZPOQWYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4S/c15-13-8-7-11(9-12(13)14(16)17)20(18,19)10-5-3-1-2-4-6-10/h7-10H,1-6H2,(H,16,17).
What are the key properties of 5-cycloheptylsulfonyl-2-fluorobenzoic acid?
5-cycloheptylsulfonyl-2-fluorobenzoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cycloheptylsulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 82928547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).