(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

C14H13NO5S — CID 779298

IUPAC(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C14H13NO5S/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)/b8-5+
InChIKeyVIBKQPVIIPWFQU-VMPITWQZSA-N
MW307.33 g/mol
LogP1.86
Rot. Bonds6

About (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 779298) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID779298
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C14H13NO5S/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)/b8-5+
InChIKeyVIBKQPVIIPWFQU-VMPITWQZSA-N
XLogP1.86
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid (CID 779298) is (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is VIBKQPVIIPWFQU-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13NO5S/c16-14(17)8-5-11-3-6-13(7-4-11)21(18,19)15-10-12-2-1-9-20-12/h1-9,15H,10H2,(H,16,17)/b8-5+.
What are the key properties of (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 307.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 779298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).