(E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid

C15H13NO4S — CID 749844

IUPAC(E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H13NO4S/c17-15(18)10-9-12-5-4-6-13(11-12)16-21(19,20)14-7-2-1-3-8-14/h1-11,16H,(H,17,18)/b10-9+
InChIKeyQLLSDHIIBJLNIV-MDZDMXLPSA-N
MW303.34 g/mol
LogP2.59
Rot. Bonds5

About (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid

(E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid (PubChem CID 749844) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid
PubChem CID749844
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H13NO4S/c17-15(18)10-9-12-5-4-6-13(11-12)16-21(19,20)14-7-2-1-3-8-14/h1-11,16H,(H,17,18)/b10-9+
InChIKeyQLLSDHIIBJLNIV-MDZDMXLPSA-N
XLogP2.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid (CID 749844) is (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid?
The InChIKey is QLLSDHIIBJLNIV-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15(18)10-9-12-5-4-6-13(11-12)16-21(19,20)14-7-2-1-3-8-14/h1-11,16H,(H,17,18)/b10-9+.
What are the key properties of (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid?
(E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(benzenesulfonamido)phenyl]prop-2-enoic acid is sourced from PubChem (CID 749844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).