2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate

C22H28O4S — CID 54110756

IUPAC2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(O)CCCCC2c2cccc(C)c2)cc1
InChIInChI=1S/C22H28O4S/c1-17-9-11-20(12-10-17)27(24,25)26-15-14-22(23)13-4-3-8-21(22)19-7-5-6-18(2)16-19/h5-7,9-12,16,21,23H,3-4,8,13-15H2,1-2H3
InChIKeyNGXUHWFUDFXQLG-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.49
Rot. Bonds6

About 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate

2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate (PubChem CID 54110756) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
PubChem CID54110756
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2(O)CCCCC2c2cccc(C)c2)cc1
InChIInChI=1S/C22H28O4S/c1-17-9-11-20(12-10-17)27(24,25)26-15-14-22(23)13-4-3-8-21(22)19-7-5-6-18(2)16-19/h5-7,9-12,16,21,23H,3-4,8,13-15H2,1-2H3
InChIKeyNGXUHWFUDFXQLG-UHFFFAOYSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)cyclohexyl] acetate
CID 54437291
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
CID 142756885
1-(2,5-dimethylphenyl)-2-phenylcyclohexan-1-ol
CID 63407170
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584
2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 57002173
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate (CID 54110756) is 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2(O)CCCCC2c2cccc(C)c2)cc1.
What is the InChIKey of 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is NGXUHWFUDFXQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4S/c1-17-9-11-20(12-10-17)27(24,25)26-15-14-22(23)13-4-3-8-21(22)19-7-5-6-18(2)16-19/h5-7,9-12,16,21,23H,3-4,8,13-15H2,1-2H3.
What are the key properties of 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate?
2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 388.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(3-methylphenyl)cyclohexyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54110756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).