[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate

C23H30O5S — CID 161093958

IUPAC[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(O)(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H30O5S/c1-4-22(17-28-29(25,26)21-11-5-18(2)6-12-21)13-15-23(24,16-14-22)19-7-9-20(27-3)10-8-19/h5-12,24H,4,13-17H2,1-3H3
InChIKeyUHNVJPVLZPCVNW-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.57
Rot. Bonds7

About [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate

[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 161093958) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID161093958
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Name[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(O)(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H30O5S/c1-4-22(17-28-29(25,26)21-11-5-18(2)6-12-21)13-15-23(24,16-14-22)19-7-9-20(27-3)10-8-19/h5-12,24H,4,13-17H2,1-3H3
InChIKeyUHNVJPVLZPCVNW-UHFFFAOYSA-N
XLogP4.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408498
methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate
CID 138585000
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
ethane;1-(4-methylphenyl)cyclopropan-1-ol
CID 178045850
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
CID 158521321
4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]piperidin-4-ol;hydrochloride
CID 42624389
[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
8-(4-methoxyphenyl)spiro[4.5]decan-8-ol
CID 114819307

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate (CID 161093958) is [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate is CCC1(COS(=O)(=O)c2ccc(C)cc2)CCC(O)(c2ccc(OC)cc2)CC1.
What is the InChIKey of [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is UHNVJPVLZPCVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5S/c1-4-22(17-28-29(25,26)21-11-5-18(2)6-12-21)13-15-23(24,16-14-22)19-7-9-20(27-3)10-8-19/h5-12,24H,4,13-17H2,1-3H3.
What are the key properties of [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate?
[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 418.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 161093958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).