2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate

C23H13Cl2F7O6S — CID 102497463

IUPAC2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(c1ccc(Oc2ccc(OC(F)(F)C(F)(F)S(=O)(=O)OCC(F)(F)F)cc2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H13Cl2F7O6S/c24-14-3-10-19(25)18(11-14)20(33)13-1-4-15(5-2-13)37-16-6-8-17(9-7-16)38-22(29,30)23(31,32)39(34,35)36-12-21(26,27)28/h1-11H,12H2
InChIKeyXXJQCNQVQADYKH-UHFFFAOYSA-N
MW621.31 g/mol
LogP7.49
Rot. Bonds10

About 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate

2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 102497463) has the molecular formula C23H13Cl2F7O6S and a molecular weight of 621.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID102497463
Molecular FormulaC23H13Cl2F7O6S
Molecular Weight621.31 g/mol
Exact Mass619.97
IUPAC Name2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(c1ccc(Oc2ccc(OC(F)(F)C(F)(F)S(=O)(=O)OCC(F)(F)F)cc2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C23H13Cl2F7O6S/c24-14-3-10-19(25)18(11-14)20(33)13-1-4-15(5-2-13)37-16-6-8-17(9-7-16)38-22(29,30)23(31,32)39(34,35)36-12-21(26,27)28/h1-11H,12H2
InChIKeyXXJQCNQVQADYKH-UHFFFAOYSA-N
XLogP7.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.31
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005384
(2,5-dichlorophenyl)-(3,4-difluorophenyl)methanone
CID 43338246
5-[4-(2,5-dichlorobenzoyl)phenoxy]-2-(4-sulfophenyl)benzenesulfonic acid
CID 59330874
[7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate
CID 58769497
[2-(2,5-dichlorophenyl)phenyl]-(4-phenoxyphenyl)methanone
CID 139963055
N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 135058504
sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
CID 58782438
8-[4-(2,5-dichlorobenzoyl)phenoxy]naphthalene-1-sulfonic acid
CID 89065480
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
5-(2,5-dichlorobenzoyl)-2-fluorobenzenesulfonyl chloride
CID 86048949
4-[4-chloro-3-(trifluoromethyl)phenoxy]-N-(methylsulfamoyl)benzamide
CID 71626628
diethyl 4-[4-(2,5-dichlorobenzoyl)-2-ethoxysulfonylphenoxy]benzene-1,3-disulfonate
CID 89387092

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate (CID 102497463) is 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate is O=C(c1ccc(Oc2ccc(OC(F)(F)C(F)(F)S(=O)(=O)OCC(F)(F)F)cc2)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is XXJQCNQVQADYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F7O6S/c24-14-3-10-19(25)18(11-14)20(33)13-1-4-15(5-2-13)37-16-6-8-17(9-7-16)38-22(29,30)23(31,32)39(34,35)36-12-21(26,27)28/h1-11H,12H2.
What are the key properties of 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate?
2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 621.31 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[4-[4-(2,5-dichlorobenzoyl)phenoxy]phenoxy]-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 102497463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).