[4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate

C45H40O6S2 — CID 139795895

IUPAC[4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(CC=C)c2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C45H40O6S2/c1-5-13-35-31-39(23-29-43(35)50-52(46,47)41-25-19-33(3)20-26-41)45(37-15-9-7-10-16-37,38-17-11-8-12-18-38)40-24-30-44(36(32-40)14-6-2)51-53(48,49)42-27-21-34(4)22-28-42/h5-12,15-32H,1-2,13-14H2,3-4H3
InChIKeyKIEINYJXSZSTDR-UHFFFAOYSA-N
MW740.94 g/mol
LogP9.68
Rot. Bonds14

About [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate

[4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate (PubChem CID 139795895) has the molecular formula C45H40O6S2 and a molecular weight of 740.94 g/mol. Its IUPAC name is [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate
PubChem CID139795895
Molecular FormulaC45H40O6S2
Molecular Weight740.94 g/mol
Exact Mass740.23
IUPAC Name[4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate
SMILESC=CCc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(CC=C)c2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C45H40O6S2/c1-5-13-35-31-39(23-29-43(35)50-52(46,47)41-25-19-33(3)20-26-41)45(37-15-9-7-10-16-37,38-17-11-8-12-18-38)40-24-30-44(36(32-40)14-6-2)51-53(48,49)42-27-21-34(4)22-28-42/h5-12,15-32H,1-2,13-14H2,3-4H3
InChIKeyKIEINYJXSZSTDR-UHFFFAOYSA-N
XLogP9.68
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.94
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate
CID 139795880
[4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate
CID 139795887
[4-(hydroxymethyl)-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126128719
1-[4-(4-methoxyphenyl)sulfonylphenoxy]-4-[2-[4-[4-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylbenzene
CID 59409169
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
(4-methylphenyl)sulfonyl-(4-tritylphenyl)azanide
CID 177423613
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
[2-[cyano-bis(ethenoxy)methyl]-5-methylphenyl] benzenesulfonate
CID 141072840
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate (CID 139795895) is [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate is C=CCc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(CC=C)c2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate?
The InChIKey is KIEINYJXSZSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40O6S2/c1-5-13-35-31-39(23-29-43(35)50-52(46,47)41-25-19-33(3)20-26-41)45(37-15-9-7-10-16-37,38-17-11-8-12-18-38)40-24-30-44(36(32-40)14-6-2)51-53(48,49)42-27-21-34(4)22-28-42/h5-12,15-32H,1-2,13-14H2,3-4H3.
What are the key properties of [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate?
[4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate has a molecular weight of 740.94 g/mol, XLogP of 9.68, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methylphenyl)sulfonyloxy-3-prop-2-enylphenyl]-diphenylmethyl]-2-prop-2-enylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139795895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).