phenyl 8-cyclohexyldibenzothiophene-2-sulfonate

C24H22O3S2 — CID 132820197

IUPACphenyl 8-cyclohexyldibenzothiophene-2-sulfonate
SMILESO=S(=O)(Oc1ccccc1)c1ccc2sc3ccc(C4CCCCC4)cc3c2c1
InChIInChI=1S/C24H22O3S2/c25-29(26,27-19-9-5-2-6-10-19)20-12-14-24-22(16-20)21-15-18(11-13-23(21)28-24)17-7-3-1-4-8-17/h2,5-6,9-17H,1,3-4,7-8H2
InChIKeyDTDAOXKVPRRHQT-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.87
Rot. Bonds4

About phenyl 8-cyclohexyldibenzothiophene-2-sulfonate

phenyl 8-cyclohexyldibenzothiophene-2-sulfonate (PubChem CID 132820197) has the molecular formula C24H22O3S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is phenyl 8-cyclohexyldibenzothiophene-2-sulfonate.

Molecular Properties

Compound Namephenyl 8-cyclohexyldibenzothiophene-2-sulfonate
PubChem CID132820197
Molecular FormulaC24H22O3S2
Molecular Weight422.57 g/mol
Exact Mass422.10
IUPAC Namephenyl 8-cyclohexyldibenzothiophene-2-sulfonate
SMILESO=S(=O)(Oc1ccccc1)c1ccc2sc3ccc(C4CCCCC4)cc3c2c1
InChIInChI=1S/C24H22O3S2/c25-29(26,27-19-9-5-2-6-10-19)20-12-14-24-22(16-20)21-15-18(11-13-23(21)28-24)17-7-3-1-4-8-17/h2,5-6,9-17H,1,3-4,7-8H2
InChIKeyDTDAOXKVPRRHQT-UHFFFAOYSA-N
XLogP6.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.87
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

2-cyclohexyldibenzothiophene
CID 154097064
(3-cyclopentylphenyl) benzenesulfonate
CID 88574354
(4-cyclohexylphenyl) 1,3-dioxoisoindole-5-sulfonate
CID 100820407
4-(4-cyclododecylphenyl)sulfonyloxy-2,6-dicyclopentylbenzenesulfonic acid
CID 170530221
N-(4-cyclohexylphenyl)dibenzothiophen-2-amine
CID 174329595
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
6-N,18-N-bis(4-cyclohexylphenyl)-6-N,18-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 90263647
phenyl 9-methylcarbazole-3-sulfonate
CID 134956453
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
(4-cyclobutylphenyl) 5-methoxypyridine-3-sulfonate
CID 146132424
phenyl 4-methyl-3-pyrrolidin-1-ylbenzenesulfonate
CID 168514685
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825

Frequently Asked Questions

What is the IUPAC name of phenyl 8-cyclohexyldibenzothiophene-2-sulfonate?
The IUPAC name of phenyl 8-cyclohexyldibenzothiophene-2-sulfonate (CID 132820197) is phenyl 8-cyclohexyldibenzothiophene-2-sulfonate.
What is the SMILES notation for phenyl 8-cyclohexyldibenzothiophene-2-sulfonate?
The canonical SMILES for phenyl 8-cyclohexyldibenzothiophene-2-sulfonate is O=S(=O)(Oc1ccccc1)c1ccc2sc3ccc(C4CCCCC4)cc3c2c1.
What is the InChIKey of phenyl 8-cyclohexyldibenzothiophene-2-sulfonate?
The InChIKey is DTDAOXKVPRRHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3S2/c25-29(26,27-19-9-5-2-6-10-19)20-12-14-24-22(16-20)21-15-18(11-13-23(21)28-24)17-7-3-1-4-8-17/h2,5-6,9-17H,1,3-4,7-8H2.
What are the key properties of phenyl 8-cyclohexyldibenzothiophene-2-sulfonate?
phenyl 8-cyclohexyldibenzothiophene-2-sulfonate has a molecular weight of 422.57 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 8-cyclohexyldibenzothiophene-2-sulfonate is sourced from PubChem (CID 132820197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).