[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate

C29H34O8S2 — CID 90408498

IUPAC[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCOc1cccc(C2(O)CCC(COS(=O)(=O)c3ccc(C)cc3)(COS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C29H34O8S2/c1-22-7-11-26(12-8-22)38(31,32)36-20-28(21-37-39(33,34)27-13-9-23(2)10-14-27)15-17-29(30,18-16-28)24-5-4-6-25(19-24)35-3/h4-14,19,30H,15-18,20-21H2,1-3H3
InChIKeyYATLZJGCYPFWHO-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.87
Rot. Bonds10

About [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate

[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 90408498) has the molecular formula C29H34O8S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID90408498
Molecular FormulaC29H34O8S2
Molecular Weight574.72 g/mol
Exact Mass574.17
IUPAC Name[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCOc1cccc(C2(O)CCC(COS(=O)(=O)c3ccc(C)cc3)(COS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C29H34O8S2/c1-22-7-11-26(12-8-22)38(31,32)36-20-28(21-37-39(33,34)27-13-9-23(2)10-14-27)15-17-29(30,18-16-28)24-5-4-6-25(19-24)35-3/h4-14,19,30H,15-18,20-21H2,1-3H3
InChIKeyYATLZJGCYPFWHO-UHFFFAOYSA-N
XLogP4.87
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 161093958
methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate
CID 138585000
[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
4-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3,4-diol
CID 86242091
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
4,4-dimethoxy-1-(3-methylphenyl)cyclohexan-1-ol
CID 125470767
[2-ethyl-3-(3-methoxyphenyl)pentyl] 4-methylbenzenesulfonate
CID 87378112
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate (CID 90408498) is [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate is COc1cccc(C2(O)CCC(COS(=O)(=O)c3ccc(C)cc3)(COS(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is YATLZJGCYPFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O8S2/c1-22-7-11-26(12-8-22)38(31,32)36-20-28(21-37-39(33,34)27-13-9-23(2)10-14-27)15-17-29(30,18-16-28)24-5-4-6-25(19-24)35-3/h4-14,19,30H,15-18,20-21H2,1-3H3.
What are the key properties of [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate?
[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 574.72 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90408498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).