methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate

C16H14O4S — CID 101174198

IUPACmethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-12H,1H3/b15-12-
InChIKeyQURLYMRVLNEYGZ-QINSGFPZSA-N
MW302.35 g/mol
LogP2.67
Rot. Bonds4

About methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate

methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate (PubChem CID 101174198) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
PubChem CID101174198
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Namemethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14O4S/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-12H,1H3/b15-12-
InChIKeyQURLYMRVLNEYGZ-QINSGFPZSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2-aminoethyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate
CID 10520512
(1E,4E)-2-(benzenesulfonyl)-4-methyl-1-phenylhexa-1,4-dien-3-one
CID 101351311
(Z)-2-(3-methylphenyl)sulfonyl-3-phenylprop-2-enoyl chloride
CID 10758097
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
methyl 2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 131632855
methyl (E)-2-(benzenesulfonyl)-3-(3,4-difluoroanilino)prop-2-enoate
CID 97032841
methyl (E)-3-anilino-2-(4-methoxyphenyl)sulfonylprop-2-enoate
CID 53337026
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
(Z)-2-(4-fluorophenyl)sulfonyl-3-phenylprop-2-enamide
CID 10638277

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate (CID 101174198) is methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
The InChIKey is QURLYMRVLNEYGZ-QINSGFPZSA-N. The full InChI is InChI=1S/C16H14O4S/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-12H,1H3/b15-12-.
What are the key properties of methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate?
methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate has a molecular weight of 302.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(benzenesulfonyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 101174198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).