4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid

C15H9Br2F3O4S — CID 160791326

IUPAC4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid
SMILESCSc1cc(Br)cc(F)c1C(=O)O.O=C(O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C8H6BrFO2S.C7H3BrF2O2/c1-13-6-3-4(9)2-5(10)7(6)8(11)12;8-3-1-4(9)6(7(11)12)5(10)2-3/h2-3H,1H3,(H,11,12);1-2H,(H,11,12)
InChIKeySBVZZWIFRSDTTM-UHFFFAOYSA-N
MW502.10 g/mol
LogP5.43
Rot. Bonds3

About 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid

4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid (PubChem CID 160791326) has the molecular formula C15H9Br2F3O4S and a molecular weight of 502.10 g/mol. Its IUPAC name is 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid
PubChem CID160791326
Molecular FormulaC15H9Br2F3O4S
Molecular Weight502.10 g/mol
Exact Mass499.85
IUPAC Name4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid
SMILESCSc1cc(Br)cc(F)c1C(=O)O.O=C(O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C8H6BrFO2S.C7H3BrF2O2/c1-13-6-3-4(9)2-5(10)7(6)8(11)12;8-3-1-4(9)6(7(11)12)5(10)2-3/h2-3H,1H3,(H,11,12);1-2H,(H,11,12)
InChIKeySBVZZWIFRSDTTM-UHFFFAOYSA-N
XLogP5.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-bromo-6-fluorobenzoic acid
CID 67257607
4-bromo-2-fluoro-6-(methylamino)benzoic acid
CID 90040369
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
4-bromo-2,6-difluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 75378516
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
4-bromo-2-fluoro-6-methylbenzamide
CID 59473773
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
2,6-difluoro-4-(propan-2-ylamino)benzoic acid
CID 127018732
4-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzoic acid
CID 169097100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid?
The IUPAC name of 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid (CID 160791326) is 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid is CSc1cc(Br)cc(F)c1C(=O)O.O=C(O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid?
The InChIKey is SBVZZWIFRSDTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2S.C7H3BrF2O2/c1-13-6-3-4(9)2-5(10)7(6)8(11)12;8-3-1-4(9)6(7(11)12)5(10)2-3/h2-3H,1H3,(H,11,12);1-2H,(H,11,12).
What are the key properties of 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid?
4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid has a molecular weight of 502.10 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 160791326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).