2-bromo-4-butylsulfanyl-3-fluorobenzoic acid

C11H12BrFO2S — CID 107540838

IUPAC2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
SMILESCCCCSc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C11H12BrFO2S/c1-2-3-6-16-8-5-4-7(11(14)15)9(12)10(8)13/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyQFHQPPFIZRQQJA-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.18
Rot. Bonds5

About 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid

2-bromo-4-butylsulfanyl-3-fluorobenzoic acid (PubChem CID 107540838) has the molecular formula C11H12BrFO2S and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
PubChem CID107540838
Molecular FormulaC11H12BrFO2S
Molecular Weight307.18 g/mol
Exact Mass305.97
IUPAC Name2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
SMILESCCCCSc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C11H12BrFO2S/c1-2-3-6-16-8-5-4-7(11(14)15)9(12)10(8)13/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyQFHQPPFIZRQQJA-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-4-butylsulfanyl-3-fluorobenzoic 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

2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
CID 107758007
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
2-butylsulfanyl-4-chlorobenzoic acid
CID 63083046
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2-bromo-4-pentylsulfanylbenzoic acid
CID 107757912
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
CID 3618475
2-amino-3-fluoro-6-pentylsulfanylbenzoic acid
CID 107747219
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid (CID 107540838) is 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid is CCCCSc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid?
The InChIKey is QFHQPPFIZRQQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2S/c1-2-3-6-16-8-5-4-7(11(14)15)9(12)10(8)13/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid?
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid has a molecular weight of 307.18 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-butylsulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 107540838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).