2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid

C17H14BNO8S3 — CID 46890069

IUPAC2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid
SMILESO=C(O)c1ccc(B(O)O)cc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
InChIKeyJJPKFZAOXOEFHQ-UHFFFAOYSA-N
MW467.31 g/mol
LogP0.76
Rot. Bonds7

About 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid

2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid (PubChem CID 46890069) has the molecular formula C17H14BNO8S3 and a molecular weight of 467.31 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid
PubChem CID46890069
Molecular FormulaC17H14BNO8S3
Molecular Weight467.31 g/mol
Exact Mass467.00
IUPAC Name2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid
SMILESO=C(O)c1ccc(B(O)O)cc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIInChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
InChIKeyJJPKFZAOXOEFHQ-UHFFFAOYSA-N
XLogP0.76
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid?
The IUPAC name of 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid (CID 46890069) is 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid?
The canonical SMILES for 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid is O=C(O)c1ccc(B(O)O)cc1NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid?
The InChIKey is JJPKFZAOXOEFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21).
What are the key properties of 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid?
2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid has a molecular weight of 467.31 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]-4-boronobenzoic acid is sourced from PubChem (CID 46890069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).