[(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate

C22H28O6S — CID 87415266

IUPAC[(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1O
InChIInChI=1S/C22H28O6S/c1-16-7-10-18(11-8-16)29(24,25)28-22-6-4-3-5-21(22)27-14-13-17-9-12-20(26-2)19(23)15-17/h7-12,15,21-23H,3-6,13-14H2,1-2H3/t21-,22+/m1/s1
InChIKeyPADCVINAVYYSAL-YADHBBJMSA-N
MW420.53 g/mol
LogP3.99
Rot. Bonds8

About [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate

[(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate (PubChem CID 87415266) has the molecular formula C22H28O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate
PubChem CID87415266
Molecular FormulaC22H28O6S
Molecular Weight420.53 g/mol
Exact Mass420.16
IUPAC Name[(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1O
InChIInChI=1S/C22H28O6S/c1-16-7-10-18(11-8-16)29(24,25)28-22-6-4-3-5-21(22)27-14-13-17-9-12-20(26-2)19(23)15-17/h7-12,15,21-23H,3-6,13-14H2,1-2H3/t21-,22+/m1/s1
InChIKeyPADCVINAVYYSAL-YADHBBJMSA-N
XLogP3.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
cis-(1S,2R)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexan-1-ol
CID 71159032
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
2,2,3,4,4,5,5-heptadeuterio-1-[(1R,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 46831602
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxamide
CID 126658675
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
CID 68603153
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate (CID 87415266) is [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate is COc1ccc(CCO[C@@H]2CCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1O.
What is the InChIKey of [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is PADCVINAVYYSAL-YADHBBJMSA-N. The full InChI is InChI=1S/C22H28O6S/c1-16-7-10-18(11-8-16)29(24,25)28-22-6-4-3-5-21(22)27-14-13-17-9-12-20(26-2)19(23)15-17/h7-12,15,21-23H,3-6,13-14H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate?
[(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 420.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]cyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87415266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).