(4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol

C26H33O3S2+ — CID 144691526

IUPAC(4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol
SMILESC=C/C=C\C(=C/C)[S+](c1ccccc1)c1ccc(S(=O)(=O)C2CCCCC2)cc1.CO
InChIInChI=1S/C25H29O2S2.CH4O/c1-3-5-12-21(4-2)28(22-13-8-6-9-14-22)23-17-19-25(20-18-23)29(26,27)24-15-10-7-11-16-24;1-2/h3-6,8-9,12-14,17-20,24H,1,7,10-11,15-16H2,2H3;2H,1H3/q+1;/b12-5-,21-4+;
InChIKeyCGJVKKSFQVBPID-JTVZTDHESA-N
MW457.68 g/mol
LogP6.08
Rot. Bonds7

About (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol

(4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol (PubChem CID 144691526) has the molecular formula C26H33O3S2+ and a molecular weight of 457.68 g/mol. Its IUPAC name is (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol.

Molecular Properties

Compound Name(4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol
PubChem CID144691526
Molecular FormulaC26H33O3S2+
Molecular Weight457.68 g/mol
Exact Mass457.19
IUPAC Name(4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol
SMILESC=C/C=C\C(=C/C)[S+](c1ccccc1)c1ccc(S(=O)(=O)C2CCCCC2)cc1.CO
InChIInChI=1S/C25H29O2S2.CH4O/c1-3-5-12-21(4-2)28(22-13-8-6-9-14-22)23-17-19-25(20-18-23)29(26,27)24-15-10-7-11-16-24;1-2/h3-6,8-9,12-14,17-20,24H,1,7,10-11,15-16H2,2H3;2H,1H3/q+1;/b12-5-,21-4+;
InChIKeyCGJVKKSFQVBPID-JTVZTDHESA-N
XLogP6.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol?
The IUPAC name of (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol (CID 144691526) is (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol.
What is the SMILES notation for (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol?
The canonical SMILES for (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol is C=C/C=C\C(=C/C)[S+](c1ccccc1)c1ccc(S(=O)(=O)C2CCCCC2)cc1.CO.
What is the InChIKey of (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol?
The InChIKey is CGJVKKSFQVBPID-JTVZTDHESA-N. The full InChI is InChI=1S/C25H29O2S2.CH4O/c1-3-5-12-21(4-2)28(22-13-8-6-9-14-22)23-17-19-25(20-18-23)29(26,27)24-15-10-7-11-16-24;1-2/h3-6,8-9,12-14,17-20,24H,1,7,10-11,15-16H2,2H3;2H,1H3/q+1;/b12-5-,21-4+;.
What are the key properties of (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol?
(4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol has a molecular weight of 457.68 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol is sourced from PubChem (CID 144691526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).