6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate

C20H12F6O6S2 — CID 23452805

IUPAC6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OCC#CC#CCOS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F6O6S2/c21-19(22,23)15-7-5-9-17(13-15)33(27,28)31-11-3-1-2-4-12-32-34(29,30)18-10-6-8-16(14-18)20(24,25)26/h5-10,13-14H,11-12H2
InChIKeySZPYGMRIBLDZDR-UHFFFAOYSA-N
MW526.43 g/mol
LogP3.84
Rot. Bonds6

About 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate

6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate (PubChem CID 23452805) has the molecular formula C20H12F6O6S2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate
PubChem CID23452805
Molecular FormulaC20H12F6O6S2
Molecular Weight526.43 g/mol
Exact Mass526.00
IUPAC Name6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OCC#CC#CCOS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F6O6S2/c21-19(22,23)15-7-5-9-17(13-15)33(27,28)31-11-3-1-2-4-12-32-34(29,30)18-10-6-8-16(14-18)20(24,25)26/h5-10,13-14H,11-12H2
InChIKeySZPYGMRIBLDZDR-UHFFFAOYSA-N
XLogP3.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate
CID 91246693
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
CID 70262336
CID 70262336
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 31481311
methanidyl-[3-(trifluoromethyl)phenyl]sulfonylazanium
CID 59280550
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]oxirane
CID 115474691
6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate
CID 20532128
N-(1-methylpiperidin-4-yl)-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 3309976
[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methanamine
CID 67054689

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate (CID 23452805) is 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate is O=S(=O)(OCC#CC#CCOS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is SZPYGMRIBLDZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6O6S2/c21-19(22,23)15-7-5-9-17(13-15)33(27,28)31-11-3-1-2-4-12-32-34(29,30)18-10-6-8-16(14-18)20(24,25)26/h5-10,13-14H,11-12H2.
What are the key properties of 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate?
6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 526.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 23452805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).