[3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate

C20H18F6O8S2 — CID 90817223

IUPAC[3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(OC1CCCC(OS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F6O8S2/c21-19(22,23)31-13-4-8-17(9-5-13)35(27,28)33-15-2-1-3-16(12-15)34-36(29,30)18-10-6-14(7-11-18)32-20(24,25)26/h4-11,15-16H,1-3,12H2
InChIKeyDEGMKBXZBURPNM-UHFFFAOYSA-N
MW564.48 g/mol
LogP4.91
Rot. Bonds8

About [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate

[3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate (PubChem CID 90817223) has the molecular formula C20H18F6O8S2 and a molecular weight of 564.48 g/mol. Its IUPAC name is [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate
PubChem CID90817223
Molecular FormulaC20H18F6O8S2
Molecular Weight564.48 g/mol
Exact Mass564.03
IUPAC Name[3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate
SMILESO=S(=O)(OC1CCCC(OS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18F6O8S2/c21-19(22,23)31-13-4-8-17(9-5-13)35(27,28)33-15-2-1-3-16(12-15)34-36(29,30)18-10-6-14(7-11-18)32-20(24,25)26/h4-11,15-16H,1-3,12H2
InChIKeyDEGMKBXZBURPNM-UHFFFAOYSA-N
XLogP4.91
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 54.91
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

N-[(1R,2R)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155061379
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
N-fluoro-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide
CID 57337680
cyclooctyl benzenesulfonate
CID 89439910
N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126691146
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 67491134
[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
CID 118119369
N-benzyl-N-cyclopropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 24663515
2-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 141035784
4-(trifluoromethoxy)benzenesulfonohydrazide
CID 2744727
N-[4-(5-chloropyrimidin-2-yl)oxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90634047

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate (CID 90817223) is [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate is O=S(=O)(OC1CCCC(OS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate?
The InChIKey is DEGMKBXZBURPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O8S2/c21-19(22,23)31-13-4-8-17(9-5-13)35(27,28)33-15-2-1-3-16(12-15)34-36(29,30)18-10-6-14(7-11-18)32-20(24,25)26/h4-11,15-16H,1-3,12H2.
What are the key properties of [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate?
[3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate has a molecular weight of 564.48 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethoxy)phenyl]sulfonyloxycyclohexyl] 4-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 90817223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).