[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate

C30H25F3O4S — CID 134951417

IUPAC[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C(=C/C(c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C30H25F3O4S/c1-21-8-18-27(19-9-21)38(34,35)37-26-16-12-24(13-17-26)29(30(31,32)33)20-28(22-6-4-3-5-7-22)23-10-14-25(36-2)15-11-23/h3-20,29H,1-2H3/b28-20+
InChIKeyIIAXUGUWKCEMPF-VFCFBJKWSA-N
MW538.59 g/mol
LogP7.55
Rot. Bonds8

About [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 134951417) has the molecular formula C30H25F3O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID134951417
Molecular FormulaC30H25F3O4S
Molecular Weight538.59 g/mol
Exact Mass538.14
IUPAC Name[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C(=C/C(c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C30H25F3O4S/c1-21-8-18-27(19-9-21)38(34,35)37-26-16-12-24(13-17-26)29(30(31,32)33)20-28(22-6-4-3-5-7-22)23-10-14-25(36-2)15-11-23/h3-20,29H,1-2H3/b28-20+
InChIKeyIIAXUGUWKCEMPF-VFCFBJKWSA-N
XLogP7.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-Fluoro-4-methoxy-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10269175
4-[4,5-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10385880
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
1,2-Difluoro-4-(4-methoxy-3-methylpheny)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10739009
3-Fluoro-4-methoxy-[1,1'';2'',1'''']terphenyl-4''''-sulfonic acid amide
CID 10808251
4-[4,5-Difluoro-2-(4-methoxy-3-methylphenyl)phenyl]benzenesulfonamide
CID 10834201
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200
1,2-Difluoro-3-(4-methoxy-3-methylphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394204
4-[3,4-Difluoro-2-(4-methoxy-3-methylphenyl)phenyl]benzenesulfonamide
CID 44394205
4-[3,4-Difluoro-2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 44394272
2-Fluoro-1-methoxy-4-[2-[4-(methylsulfonyl)phenyl]phenyl]benzene
CID 10546170
[4-[4-(4-Methylphenyl)sulfonyloxyphenyl]phenyl] 4-methylbenzenesulfonate
CID 262331

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate (CID 134951417) is [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate is COc1ccc(/C(=C/C(c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is IIAXUGUWKCEMPF-VFCFBJKWSA-N. The full InChI is InChI=1S/C30H25F3O4S/c1-21-8-18-27(19-9-21)38(34,35)37-26-16-12-24(13-17-26)29(30(31,32)33)20-28(22-6-4-3-5-7-22)23-10-14-25(36-2)15-11-23/h3-20,29H,1-2H3/b28-20+.
What are the key properties of [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 538.59 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134951417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).