5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid

C8H5BrClFO4S — CID 90044742

IUPAC5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)Cl)c(F)c1C(=O)O
InChIInChI=1S/C8H5BrClFO4S/c1-3-4(9)2-5(16(10,14)15)7(11)6(3)8(12)13/h2H,1H3,(H,12,13)
InChIKeyAQTDASCYBLYSBW-UHFFFAOYSA-N
MW331.55 g/mol
LogP2.52
Rot. Bonds2

About 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid

5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid (PubChem CID 90044742) has the molecular formula C8H5BrClFO4S and a molecular weight of 331.55 g/mol. Its IUPAC name is 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid
PubChem CID90044742
Molecular FormulaC8H5BrClFO4S
Molecular Weight331.55 g/mol
Exact Mass329.88
IUPAC Name5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid
SMILESCc1c(Br)cc(S(=O)(=O)Cl)c(F)c1C(=O)O
InChIInChI=1S/C8H5BrClFO4S/c1-3-4(9)2-5(16(10,14)15)7(11)6(3)8(12)13/h2H,1H3,(H,12,13)
InChIKeyAQTDASCYBLYSBW-UHFFFAOYSA-N
XLogP2.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Chlorosulfonyl)-4-fluoro-2-methylbenzoic acid
CID 10848451
2-Bromo-5-(chlorosulfonyl)-4-fluorobenzoic acid
CID 16771918
4-Bromo-2-methyl-5-sulfamoylbenzoic acid
CID 22101346
3-Bromo-5-methanesulfonylbenzoic acid
CID 54304616
3-Bromo-5-methanesulfonyl-2-methylbenzoic acid
CID 67458229
3-Bromo-5-(chlorosulfonyl)-4-methylbenzoic acid
CID 71755990
5-Bromo-3-(chlorosulfonyl)-2-fluorobenzoic acid
CID 16776626
3-Bromo-5-(chlorosulfonyl)benzoic acid
CID 50998467
Ethyl 3-bromo-5-(chlorosulfonyl)-2-methylbenzoate
CID 65543613
3-Bromo-2-fluoro-5-sulfamoylbenzoic acid
CID 155970861
2-Bromo-3-(chlorosulfonyl)-6-fluorobenzoicacid
CID 165692805
4-Bromo-5-sulfophthalic acid
CID 12067172

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid?
The IUPAC name of 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid (CID 90044742) is 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid.
What is the SMILES notation for 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid?
The canonical SMILES for 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid is Cc1c(Br)cc(S(=O)(=O)Cl)c(F)c1C(=O)O.
What is the InChIKey of 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid?
The InChIKey is AQTDASCYBLYSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClFO4S/c1-3-4(9)2-5(16(10,14)15)7(11)6(3)8(12)13/h2H,1H3,(H,12,13).
What are the key properties of 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid?
5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid has a molecular weight of 331.55 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chlorosulfonyl-2-fluoro-6-methylbenzoic acid is sourced from PubChem (CID 90044742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).