[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate

C20H24O7S2 — CID 118071873

IUPAC[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(O)C(OS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C20H24O7S2/c1-14-3-8-17(9-4-14)28(22,23)26-16-7-12-19(21)20(13-16)27-29(24,25)18-10-5-15(2)6-11-18/h3-6,8-11,16,19-21H,7,12-13H2,1-2H3
InChIKeyVCCIXBZRXJTWQW-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.70
Rot. Bonds6

About [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate

[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate (PubChem CID 118071873) has the molecular formula C20H24O7S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
PubChem CID118071873
Molecular FormulaC20H24O7S2
Molecular Weight440.54 g/mol
Exact Mass440.10
IUPAC Name[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(O)C(OS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C20H24O7S2/c1-14-3-8-17(9-4-14)28(22,23)26-16-7-12-19(21)20(13-16)27-29(24,25)18-10-5-15(2)6-11-18/h3-6,8-11,16,19-21H,7,12-13H2,1-2H3
InChIKeyVCCIXBZRXJTWQW-UHFFFAOYSA-N
XLogP2.70
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate
CID 87415206
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate (CID 118071873) is [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(O)C(OS(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is VCCIXBZRXJTWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7S2/c1-14-3-8-17(9-4-14)28(22,23)26-16-7-12-19(21)20(13-16)27-29(24,25)18-10-5-15(2)6-11-18/h3-6,8-11,16,19-21H,7,12-13H2,1-2H3.
What are the key properties of [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate?
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 440.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118071873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).