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

C13H9BrClNO6S — CID 155563120

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C13H9BrClNO6S/c14-6-1-2-10(17)11(3-6)23(21,22)16-9-5-7(15)4-8(12(9)18)13(19)20/h1-5,16-18H,(H,19,20)
InChIKeyYKNSJAKLAKAVKH-UHFFFAOYSA-N
MW422.64 g/mol
LogP3.01
Rot. Bonds4

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

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid (PubChem CID 155563120) has the molecular formula C13H9BrClNO6S and a molecular weight of 422.64 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid
PubChem CID155563120
Molecular FormulaC13H9BrClNO6S
Molecular Weight422.64 g/mol
Exact Mass420.90
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C13H9BrClNO6S/c14-6-1-2-10(17)11(3-6)23(21,22)16-9-5-7(15)4-8(12(9)18)13(19)20/h1-5,16-18H,(H,19,20)
InChIKeyYKNSJAKLAKAVKH-UHFFFAOYSA-N
XLogP3.01
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 53.01
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-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid (CID 155563120) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid is O=C(O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid?
The InChIKey is YKNSJAKLAKAVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO6S/c14-6-1-2-10(17)11(3-6)23(21,22)16-9-5-7(15)4-8(12(9)18)13(19)20/h1-5,16-18H,(H,19,20).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid has a molecular weight of 422.64 g/mol, XLogP of 3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxybenzoic acid is sourced from PubChem (CID 155563120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).