(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium

C76H78O7S7+4 — CID 161250028

IUPAC(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium
SMILESCS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCC1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C24H25O2S2.C23H23O2S2.C19H17O2S2.C10H13OS/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;24-27(25,22-13-7-8-14-22)23-17-15-21(16-18-23)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;1-6,9-12,15-18,22H,7-8,13-14H2;2-15H,1H3;1-5H,6-9H2/q4*+1
InChIKeyVBDMHZGPDYFHPU-UHFFFAOYSA-N
MW1327.92 g/mol
LogP17.27
Rot. Bonds15

About (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium

(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium (PubChem CID 161250028) has the molecular formula C76H78O7S7+4 and a molecular weight of 1327.92 g/mol. Its IUPAC name is (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium.

Molecular Properties

Compound Name(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium
PubChem CID161250028
Molecular FormulaC76H78O7S7+4
Molecular Weight1327.92 g/mol
Exact Mass1326.38
IUPAC Name(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium
SMILESCS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCC1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C24H25O2S2.C23H23O2S2.C19H17O2S2.C10H13OS/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;24-27(25,22-13-7-8-14-22)23-17-15-21(16-18-23)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;1-6,9-12,15-18,22H,7-8,13-14H2;2-15H,1H3;1-5H,6-9H2/q4*+1
InChIKeyVBDMHZGPDYFHPU-UHFFFAOYSA-N
XLogP17.27
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001327.92
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;tris[2-(trifluoromethyl)phenyl]sulfanium
CID 158341333
(3-cyclohexylsulfonylphenyl)-diphenylsulfanium
CID 155764700
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 159442033
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
(4-cyclohexylsulfonylphenyl)-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-phenylsulfanium;methanol
CID 144691526
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
4-cycloheptylsulfonylbenzoic acid
CID 82925823
2-(4-methylsulfonylphenyl)sulfonylcycloheptan-1-amine
CID 64675513
N-cyclohexylsulfamate;triphenylsulfanium
CID 87267054
(4-methylsulfonylphenyl)-diphenylsulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 87108853
(3-fluorocyclohexyl)sulfonylbenzene
CID 66796259
2-(4-methylsulfonylphenyl)sulfonylcyclohexan-1-amine
CID 64675519

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium?
The IUPAC name of (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium (CID 161250028) is (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium.
What is the SMILES notation for (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium?
The canonical SMILES for (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium is CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCC1.O=S(=O)(c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCCCC1.c1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium?
The InChIKey is VBDMHZGPDYFHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O2S2.C23H23O2S2.C19H17O2S2.C10H13OS/c25-28(26,23-14-8-3-9-15-23)24-18-16-22(17-19-24)27(20-10-4-1-5-11-20)21-12-6-2-7-13-21;24-27(25,22-13-7-8-14-22)23-17-15-21(16-18-23)26(19-9-3-1-4-10-19)20-11-5-2-6-12-20;1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-2,4-7,10-13,16-19,23H,3,8-9,14-15H2;1-6,9-12,15-18,22H,7-8,13-14H2;2-15H,1H3;1-5H,6-9H2/q4*+1.
What are the key properties of (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium?
(4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium has a molecular weight of 1327.92 g/mol, XLogP of 17.27, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylsulfonylphenyl)-diphenylsulfanium;(4-cyclopentylsulfonylphenyl)-diphenylsulfanium;(4-methylsulfonylphenyl)-diphenylsulfanium;4-phenyl-1,4-oxathian-4-ium is sourced from PubChem (CID 161250028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).