3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid

C17H12ClNO6S2 — CID 66800076

IUPAC3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cc(-c3ccccc3O)c(Cl)s2)c1O
InChIInChI=1S/C17H12ClNO6S2/c18-16-11(9-4-1-2-7-13(9)20)8-14(26-16)27(24,25)19-12-6-3-5-10(15(12)21)17(22)23/h1-8,19-21H,(H,22,23)
InChIKeyLWMQTVOZMBQMEX-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.98
Rot. Bonds5

About 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid

3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 66800076) has the molecular formula C17H12ClNO6S2 and a molecular weight of 425.87 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
PubChem CID66800076
Molecular FormulaC17H12ClNO6S2
Molecular Weight425.87 g/mol
Exact Mass424.98
IUPAC Name3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cc(-c3ccccc3O)c(Cl)s2)c1O
InChIInChI=1S/C17H12ClNO6S2/c18-16-11(9-4-1-2-7-13(9)20)8-14(26-16)27(24,25)19-12-6-3-5-10(15(12)21)17(22)23/h1-8,19-21H,(H,22,23)
InChIKeyLWMQTVOZMBQMEX-UHFFFAOYSA-N
XLogP3.98
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid (CID 66800076) is 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2cc(-c3ccccc3O)c(Cl)s2)c1O.
What is the InChIKey of 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is LWMQTVOZMBQMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO6S2/c18-16-11(9-4-1-2-7-13(9)20)8-14(26-16)27(24,25)19-12-6-3-5-10(15(12)21)17(22)23/h1-8,19-21H,(H,22,23).
What are the key properties of 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 425.87 g/mol, XLogP of 3.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 66800076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).