2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid

C7H3BrClFO4S — CID 16771918

IUPAC2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C7H3BrClFO4S/c8-4-2-5(10)6(15(9,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKeySUOMCAJOHOJKOO-UHFFFAOYSA-N
MW317.52 g/mol
LogP2.21
Rot. Bonds2

About 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid

2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid (PubChem CID 16771918) has the molecular formula C7H3BrClFO4S and a molecular weight of 317.52 g/mol. Its IUPAC name is 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid
PubChem CID16771918
Molecular FormulaC7H3BrClFO4S
Molecular Weight317.52 g/mol
Exact Mass315.86
IUPAC Name2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C7H3BrClFO4S/c8-4-2-5(10)6(15(9,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKeySUOMCAJOHOJKOO-UHFFFAOYSA-N
XLogP2.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid?
The IUPAC name of 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid (CID 16771918) is 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)Cl)c(F)cc1Br.
What is the InChIKey of 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid?
The InChIKey is SUOMCAJOHOJKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClFO4S/c8-4-2-5(10)6(15(9,13)14)1-3(4)7(11)12/h1-2H,(H,11,12).
What are the key properties of 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid?
2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid has a molecular weight of 317.52 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chlorosulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 16771918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).