(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate

C17H15O3S- — CID 134098337

IUPAC(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate
SMILESCc1ccc(S(=O)(=O)/C=C([O-])/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H16O3S/c1-14-7-11-17(12-8-14)21(19,20)13-16(18)10-9-15-5-3-2-4-6-15/h2-13,18H,1H3/p-1/b10-9+,16-13-
InChIKeyQNWRWCADPSZARR-ZDHWLGKOSA-M
MW299.37 g/mol
LogP2.68
Rot. Bonds4

About (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate

(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate (PubChem CID 134098337) has the molecular formula C17H15O3S- and a molecular weight of 299.37 g/mol. Its IUPAC name is (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate.

Molecular Properties

Compound Name(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate
PubChem CID134098337
Molecular FormulaC17H15O3S-
Molecular Weight299.37 g/mol
Exact Mass299.07
IUPAC Name(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate
SMILESCc1ccc(S(=O)(=O)/C=C([O-])/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H16O3S/c1-14-7-11-17(12-8-14)21(19,20)13-16(18)10-9-15-5-3-2-4-6-15/h2-13,18H,1H3/p-1/b10-9+,16-13-
InChIKeyQNWRWCADPSZARR-ZDHWLGKOSA-M
XLogP2.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
CID 24972823
1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997
lithium 3-phenylprop-2-enoate
CID 67041801
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631
1-methyl-4-[(Z)-2-phenyl-2-phenyltellanylethenyl]sulfonylbenzene
CID 10671713
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate?
The IUPAC name of (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate (CID 134098337) is (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate.
What is the SMILES notation for (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate?
The canonical SMILES for (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate is Cc1ccc(S(=O)(=O)/C=C([O-])/C=C/c2ccccc2)cc1.
What is the InChIKey of (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate?
The InChIKey is QNWRWCADPSZARR-ZDHWLGKOSA-M. The full InChI is InChI=1S/C17H16O3S/c1-14-7-11-17(12-8-14)21(19,20)13-16(18)10-9-15-5-3-2-4-6-15/h2-13,18H,1H3/p-1/b10-9+,16-13-.
What are the key properties of (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate?
(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate has a molecular weight of 299.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate is sourced from PubChem (CID 134098337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).