methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate

C30H34O9S2 — CID 138585000

IUPACmethyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(O)CCC(COS(=O)(=O)c3ccc(C)cc3)(COS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H34O9S2/c1-22-4-12-26(13-5-22)40(33,34)38-20-29(21-39-41(35,36)27-14-6-23(2)7-15-27)16-18-30(32,19-17-29)25-10-8-24(9-11-25)28(31)37-3/h4-15,32H,16-21H2,1-3H3
InChIKeyKYVCIZADZLVREP-UHFFFAOYSA-N
MW602.73 g/mol
LogP4.65
Rot. Bonds10

About methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate

methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate (PubChem CID 138585000) has the molecular formula C30H34O9S2 and a molecular weight of 602.73 g/mol. Its IUPAC name is methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate
PubChem CID138585000
Molecular FormulaC30H34O9S2
Molecular Weight602.73 g/mol
Exact Mass602.16
IUPAC Namemethyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(O)CCC(COS(=O)(=O)c3ccc(C)cc3)(COS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H34O9S2/c1-22-4-12-26(13-5-22)40(33,34)38-20-29(21-39-41(35,36)27-14-6-23(2)7-15-27)16-18-30(32,19-17-29)25-10-8-24(9-11-25)28(31)37-3/h4-15,32H,16-21H2,1-3H3
InChIKeyKYVCIZADZLVREP-UHFFFAOYSA-N
XLogP4.65
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate with MolForge

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Related Compounds

[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 161093958
[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408498
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate
CID 126511568
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
methyl 4-[2-[(4-methoxycarbonylphenyl)-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]ethyl-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]benzoate
CID 88626451
ethane;1-(4-methylphenyl)cyclopropan-1-ol
CID 178045850

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate?
The IUPAC name of methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate (CID 138585000) is methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate.
What is the SMILES notation for methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate?
The canonical SMILES for methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate is COC(=O)c1ccc(C2(O)CCC(COS(=O)(=O)c3ccc(C)cc3)(COS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate?
The InChIKey is KYVCIZADZLVREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O9S2/c1-22-4-12-26(13-5-22)40(33,34)38-20-29(21-39-41(35,36)27-14-6-23(2)7-15-27)16-18-30(32,19-17-29)25-10-8-24(9-11-25)28(31)37-3/h4-15,32H,16-21H2,1-3H3.
What are the key properties of methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate?
methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate has a molecular weight of 602.73 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-hydroxy-4,4-bis[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]benzoate is sourced from PubChem (CID 138585000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).