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

C12H12BrFO4S — CID 65458774

IUPAC5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)CC2CCC2)c1F
InChIInChI=1S/C12H12BrFO4S/c13-8-4-9(12(15)16)11(14)10(5-8)19(17,18)6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeySXAFYNPYAPNXEB-UHFFFAOYSA-N
MW351.19 g/mol
LogP2.86
Rot. Bonds4

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

5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid (PubChem CID 65458774) has the molecular formula C12H12BrFO4S and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
PubChem CID65458774
Molecular FormulaC12H12BrFO4S
Molecular Weight351.19 g/mol
Exact Mass349.96
IUPAC Name5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)CC2CCC2)c1F
InChIInChI=1S/C12H12BrFO4S/c13-8-4-9(12(15)16)11(14)10(5-8)19(17,18)6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeySXAFYNPYAPNXEB-UHFFFAOYSA-N
XLogP2.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid (CID 65458774) is 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)CC2CCC2)c1F.
What is the InChIKey of 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid?
The InChIKey is SXAFYNPYAPNXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO4S/c13-8-4-9(12(15)16)11(14)10(5-8)19(17,18)6-7-2-1-3-7/h4-5,7H,1-3,6H2,(H,15,16).
What are the key properties of 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid?
5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid has a molecular weight of 351.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyclobutylmethylsulfonyl)-2-fluorobenzoic acid is sourced from PubChem (CID 65458774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).