(E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one

C17H16O4S — CID 161163132

IUPAC(E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(S(=O)(=O)Cc2ccccc2)c1)CO
InChIInChI=1S/C17H16O4S/c18-12-16(19)10-9-14-7-4-8-17(11-14)22(20,21)13-15-5-2-1-3-6-15/h1-11,18H,12-13H2/b10-9+
InChIKeyZXZOJUGKGGIXNM-MDZDMXLPSA-N
MW316.38 g/mol
LogP2.24
Rot. Bonds6

About (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one

(E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one (PubChem CID 161163132) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one
PubChem CID161163132
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name(E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(S(=O)(=O)Cc2ccccc2)c1)CO
InChIInChI=1S/C17H16O4S/c18-12-16(19)10-9-14-7-4-8-17(11-14)22(20,21)13-15-5-2-1-3-6-15/h1-11,18H,12-13H2/b10-9+
InChIKeyZXZOJUGKGGIXNM-MDZDMXLPSA-N
XLogP2.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
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)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one (CID 161163132) is (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one is O=C(/C=C/c1cccc(S(=O)(=O)Cc2ccccc2)c1)CO.
What is the InChIKey of (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one?
The InChIKey is ZXZOJUGKGGIXNM-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16O4S/c18-12-16(19)10-9-14-7-4-8-17(11-14)22(20,21)13-15-5-2-1-3-6-15/h1-11,18H,12-13H2/b10-9+.
What are the key properties of (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one?
(E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one has a molecular weight of 316.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-benzylsulfonylphenyl)-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 161163132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).