ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

C23H28O8S2 — CID 175505300

IUPACethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OS(=O)(=O)c2ccc(C)cc2)CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H28O8S2/c1-4-29-22(24)23(31-33(27,28)21-11-7-18(3)8-12-21)15-13-19(14-16-23)30-32(25,26)20-9-5-17(2)6-10-20/h5-12,19H,4,13-16H2,1-3H3
InChIKeyPRMZJYFLTFWTOO-UHFFFAOYSA-N
MW496.60 g/mol
LogP3.66
Rot. Bonds8

About ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate

ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (PubChem CID 175505300) has the molecular formula C23H28O8S2 and a molecular weight of 496.60 g/mol. Its IUPAC name is ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
PubChem CID175505300
Molecular FormulaC23H28O8S2
Molecular Weight496.60 g/mol
Exact Mass496.12
IUPAC Nameethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OS(=O)(=O)c2ccc(C)cc2)CCC(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H28O8S2/c1-4-29-22(24)23(31-33(27,28)21-11-7-18(3)8-12-21)15-13-19(14-16-23)30-32(25,26)20-9-5-17(2)6-10-20/h5-12,19H,4,13-16H2,1-3H3
InChIKeyPRMZJYFLTFWTOO-UHFFFAOYSA-N
XLogP3.66
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
CID 165035679
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
cis-ethyl (1S,3S)-3-hydroxy-1-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 102000987
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 15279374
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate (CID 175505300) is ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is CCOC(=O)C1(OS(=O)(=O)c2ccc(C)cc2)CCC(OS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
The InChIKey is PRMZJYFLTFWTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8S2/c1-4-29-22(24)23(31-33(27,28)21-11-7-18(3)8-12-21)15-13-19(14-16-23)30-32(25,26)20-9-5-17(2)6-10-20/h5-12,19H,4,13-16H2,1-3H3.
What are the key properties of ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate?
ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 175505300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).