(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one

C19H18O3S — CID 101351311

IUPAC(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one
SMILESC/C=C(\C)C(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O3S/c1-3-15(2)19(20)18(14-16-10-6-4-7-11-16)23(21,22)17-12-8-5-9-13-17/h3-14H,1-2H3/b15-3+,18-14+
InChIKeyAKHQBSQZJSZSOA-RAFNJNKBSA-N
MW326.42 g/mol
LogP4.04
Rot. Bonds5

About (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one

(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one (PubChem CID 101351311) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one
PubChem CID101351311
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one
SMILESC/C=C(\C)C(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18O3S/c1-3-15(2)19(20)18(14-16-10-6-4-7-11-16)23(21,22)17-12-8-5-9-13-17/h3-14H,1-2H3/b15-3+,18-14+
InChIKeyAKHQBSQZJSZSOA-RAFNJNKBSA-N
XLogP4.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoic acid
CID 10565275
methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 101174198
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
(Z)-2-(3-methylphenyl)sulfonyl-3-phenylprop-2-enoyl chloride
CID 10758097
2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 10520512
but-2-en-2-ylsulfonylbenzene
CID 85377514
(Z)-2-(4-fluorophenyl)sulfonyl-3-phenylprop-2-enamide
CID 10638277
[(Z)-2-(benzenesulfonyl)-2-fluoroethenyl]benzene
CID 134986797
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
benzenesulfonyl 2-methylbut-2-enoate
CID 175009927
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one?
The IUPAC name of (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one (CID 101351311) is (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one is C/C=C(\C)C(=O)/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one?
The InChIKey is AKHQBSQZJSZSOA-RAFNJNKBSA-N. The full InChI is InChI=1S/C19H18O3S/c1-3-15(2)19(20)18(14-16-10-6-4-7-11-16)23(21,22)17-12-8-5-9-13-17/h3-14H,1-2H3/b15-3+,18-14+.
What are the key properties of (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one?
(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one has a molecular weight of 326.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one is sourced from PubChem (CID 101351311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).