3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid

C13H8BrClFNO6S — CID 155597884

IUPAC3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)c(F)cc2O)c1O
InChIInChI=1S/C13H8BrClFNO6S/c14-7-3-11(10(18)4-8(7)16)24(22,23)17-9-2-5(15)1-6(12(9)19)13(20)21/h1-4,17-19H,(H,20,21)
InChIKeyCEHDOJLUPCPDSW-UHFFFAOYSA-N
MW440.63 g/mol
LogP3.15
Rot. Bonds4

About 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid

3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid (PubChem CID 155597884) has the molecular formula C13H8BrClFNO6S and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid
PubChem CID155597884
Molecular FormulaC13H8BrClFNO6S
Molecular Weight440.63 g/mol
Exact Mass438.89
IUPAC Name3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)c(F)cc2O)c1O
InChIInChI=1S/C13H8BrClFNO6S/c14-7-3-11(10(18)4-8(7)16)24(22,23)17-9-2-5(15)1-6(12(9)19)13(20)21/h1-4,17-19H,(H,20,21)
InChIKeyCEHDOJLUPCPDSW-UHFFFAOYSA-N
XLogP3.15
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid?
The IUPAC name of 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid (CID 155597884) is 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid is O=C(O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)c(F)cc2O)c1O.
What is the InChIKey of 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid?
The InChIKey is CEHDOJLUPCPDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO6S/c14-7-3-11(10(18)4-8(7)16)24(22,23)17-9-2-5(15)1-6(12(9)19)13(20)21/h1-4,17-19H,(H,20,21).
What are the key properties of 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid?
3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid has a molecular weight of 440.63 g/mol, XLogP of 3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-fluoro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid is sourced from PubChem (CID 155597884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).