(4-phenylcyclohexen-1-yl) triphenylmethanesulfonate

C31H28O3S — CID 150220938

IUPAC(4-phenylcyclohexen-1-yl) triphenylmethanesulfonate
SMILESO=S(=O)(OC1=CCC(c2ccccc2)CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28O3S/c32-35(33,34-30-23-21-26(22-24-30)25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,23,26H,21-22,24H2
InChIKeyFTLUBNHDENNKSO-UHFFFAOYSA-N
MW480.63 g/mol
LogP7.18
Rot. Bonds7

About (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate

(4-phenylcyclohexen-1-yl) triphenylmethanesulfonate (PubChem CID 150220938) has the molecular formula C31H28O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate.

Molecular Properties

Compound Name(4-phenylcyclohexen-1-yl) triphenylmethanesulfonate
PubChem CID150220938
Molecular FormulaC31H28O3S
Molecular Weight480.63 g/mol
Exact Mass480.18
IUPAC Name(4-phenylcyclohexen-1-yl) triphenylmethanesulfonate
SMILESO=S(=O)(OC1=CCC(c2ccccc2)CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28O3S/c32-35(33,34-30-23-21-26(22-24-30)25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,23,26H,21-22,24H2
InChIKeyFTLUBNHDENNKSO-UHFFFAOYSA-N
XLogP7.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 22711419
N-[(4S)-4-phenylcyclohexen-1-yl]formamide
CID 86313094
N'-[(4R)-4-phenylcyclohexen-1-yl]acetohydrazide
CID 2163318
(4-phenylcyclohexen-1-yl)sulfanylbenzene
CID 10945388
methyl (1R)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 98051604
5-phenyloxocane-2,8-dione
CID 83888033
2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one
CID 139660761
4-cyclohexylcyclohexan-1-one;(4-cyclohexylcyclohexen-1-yl) trifluoromethanesulfonate
CID 158248742
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 131998433
[4-(2-oxobutyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 88961431
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224

Frequently Asked Questions

What is the IUPAC name of (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate?
The IUPAC name of (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate (CID 150220938) is (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate.
What is the SMILES notation for (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate?
The canonical SMILES for (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate is O=S(=O)(OC1=CCC(c2ccccc2)CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate?
The InChIKey is FTLUBNHDENNKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O3S/c32-35(33,34-30-23-21-26(22-24-30)25-13-5-1-6-14-25)31(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,23,26H,21-22,24H2.
What are the key properties of (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate?
(4-phenylcyclohexen-1-yl) triphenylmethanesulfonate has a molecular weight of 480.63 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylcyclohexen-1-yl) triphenylmethanesulfonate is sourced from PubChem (CID 150220938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).