[(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate

C31H28O5S — CID 102462313

IUPAC[(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate
SMILESC/C(=C\c1ccccc1)C(OC(=O)c1ccccc1)C(OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H28O5S/c1-24(22-25-14-6-2-7-15-25)29(36-30(32)27-18-10-4-11-19-27)31(35-23-26-16-8-3-9-17-26)37(33,34)28-20-12-5-13-21-28/h2-22,29,31H,23H2,1H3/b24-22+
InChIKeyKMEHVERXMCEWAZ-ZNTNEXAZSA-N
MW512.63 g/mol
LogP6.33
Rot. Bonds10

About [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate

[(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate (PubChem CID 102462313) has the molecular formula C31H28O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate.

Molecular Properties

Compound Name[(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate
PubChem CID102462313
Molecular FormulaC31H28O5S
Molecular Weight512.63 g/mol
Exact Mass512.17
IUPAC Name[(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate
SMILESC/C(=C\c1ccccc1)C(OC(=O)c1ccccc1)C(OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H28O5S/c1-24(22-25-14-6-2-7-15-25)29(36-30(32)27-18-10-4-11-19-27)31(35-23-26-16-8-3-9-17-26)37(33,34)28-20-12-5-13-21-28/h2-22,29,31H,23H2,1H3/b24-22+
InChIKeyKMEHVERXMCEWAZ-ZNTNEXAZSA-N
XLogP6.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
Methyl 4-((phenylsulfonyl)methyl)benzoate
CID 364981
2-(Butylsulfinyl)-1-(methoxymethyl)ethyl benzoate
CID 2896208
Methyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 958564
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Methyl 3-{[(4-{[(4-methylphenyl)sulfonyl]methyl}benzoyl)oxy]methyl}benzoate
CID 1293861
2-(Butylsulfinyl)-1-[(butylsulfinyl)methyl]ethyl benzoate
CID 2895288

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate?
The IUPAC name of [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate (CID 102462313) is [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate.
What is the SMILES notation for [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate?
The canonical SMILES for [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate is C/C(=C\c1ccccc1)C(OC(=O)c1ccccc1)C(OCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate?
The InChIKey is KMEHVERXMCEWAZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C31H28O5S/c1-24(22-25-14-6-2-7-15-25)29(36-30(32)27-18-10-4-11-19-27)31(35-23-26-16-8-3-9-17-26)37(33,34)28-20-12-5-13-21-28/h2-22,29,31H,23H2,1H3/b24-22+.
What are the key properties of [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate?
[(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate has a molecular weight of 512.63 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate is sourced from PubChem (CID 102462313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).