5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid

C13H14BrFO4S — CID 61345012

IUPAC5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)CC2CCCC2)c1F
InChIInChI=1S/C13H14BrFO4S/c14-9-5-10(13(16)17)12(15)11(6-9)20(18,19)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyWDLMNCVTLHFGTB-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.25
Rot. Bonds4

About 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid

5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid (PubChem CID 61345012) has the molecular formula C13H14BrFO4S and a molecular weight of 365.22 g/mol. Its IUPAC name is 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
PubChem CID61345012
Molecular FormulaC13H14BrFO4S
Molecular Weight365.22 g/mol
Exact Mass363.98
IUPAC Name5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)CC2CCCC2)c1F
InChIInChI=1S/C13H14BrFO4S/c14-9-5-10(13(16)17)12(15)11(6-9)20(18,19)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyWDLMNCVTLHFGTB-UHFFFAOYSA-N
XLogP3.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid (CID 61345012) is 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)CC2CCCC2)c1F.
What is the InChIKey of 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid?
The InChIKey is WDLMNCVTLHFGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO4S/c14-9-5-10(13(16)17)12(15)11(6-9)20(18,19)7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H,16,17).
What are the key properties of 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid?
5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid has a molecular weight of 365.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyclopentylmethylsulfonyl)-2-fluorobenzoic acid is sourced from PubChem (CID 61345012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).