(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate

C22H28O3S — CID 22225867

IUPAC(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C22H28O3S/c1-18-12-14-21(15-13-18)26(23,24)25-17-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20,22H,3,6-7,10-11,16-17H2,1H3
InChIKeyQCCCFBDETFUOMK-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.45
Rot. Bonds7

About (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate

(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate (PubChem CID 22225867) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
PubChem CID22225867
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C22H28O3S/c1-18-12-14-21(15-13-18)26(23,24)25-17-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20,22H,3,6-7,10-11,16-17H2,1H3
InChIKeyQCCCFBDETFUOMK-UHFFFAOYSA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
cyclohexyl(phenyl)methanesulfonic acid;4-methylbenzenesulfonic acid
CID 162323448
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
[(2S)-2-cyclohexyl-2-phenylethyl]azanium
CID 6985274
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-cyclopentyl-3-(4-methylphenyl)propan-1-amine
CID 82079151
[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 58282566
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate (CID 22225867) is (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(c2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate?
The InChIKey is QCCCFBDETFUOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-18-12-14-21(15-13-18)26(23,24)25-17-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20,22H,3,6-7,10-11,16-17H2,1H3.
What are the key properties of (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate?
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate has a molecular weight of 372.53 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 22225867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).