[(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate

C27H17F15O4S2 — CID 139958787

IUPAC[(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H17F15O4S2/c1-45-16-12-14-19(15-13-16)47(17-8-4-2-5-9-17,18-10-6-3-7-11-18)46-48(43,44)26(39)24(35,36)21(29,30)20(28,22(31,32)25(26,37)38)23(33,34)27(40,41)42/h2-15H,1H3
InChIKeyAJDGZAMYLYWIBL-UHFFFAOYSA-N
MW754.53 g/mol
LogP9.36
Rot. Bonds8

About [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate

[(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate (PubChem CID 139958787) has the molecular formula C27H17F15O4S2 and a molecular weight of 754.53 g/mol. Its IUPAC name is [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate.

Molecular Properties

Compound Name[(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate
PubChem CID139958787
Molecular FormulaC27H17F15O4S2
Molecular Weight754.53 g/mol
Exact Mass754.03
IUPAC Name[(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H17F15O4S2/c1-45-16-12-14-19(15-13-16)47(17-8-4-2-5-9-17,18-10-6-3-7-11-18)46-48(43,44)26(39)24(35,36)21(29,30)20(28,22(31,32)25(26,37)38)23(33,34)27(40,41)42/h2-15H,1H3
InChIKeyAJDGZAMYLYWIBL-UHFFFAOYSA-N
XLogP9.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.53
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate with MolForge

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Related Compounds

3-(4-Methoxy-benzenesulfonyl)-4-phenyl-butane-1-thiol
CID 19366830
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
3-(4-Methoxy-benzenesulfonyl)-3-phenyl-propane-1-thiol
CID 19366819
US9771320, Example 127
CID 118220718
(4-Methoxyphenyl)diphenylsulfonium triflate
CID 11619123
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
4-(Trifluoromethyl)phenyl 4-methoxyphenyl sulfoxide
CID 85808145
2-[4-[4-(Trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 122188545
Bis[4-(4-fluorophenylsulfonyl)phenyl] ether
CID 20391979
Bis(4-methoxyphenyl)(phenyl)sulfonium trifluoromethanesulfonate
CID 23132938
1,2,4,5-Tetrafluoro-3,6-bis-(methoxy-4-phenylsulfonyl)benzene
CID 88914084

Frequently Asked Questions

What is the IUPAC name of [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate?
The IUPAC name of [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate (CID 139958787) is [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate.
What is the SMILES notation for [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate?
The canonical SMILES for [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate is COc1ccc(S(OS(=O)(=O)C2(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C2(F)F)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate?
The InChIKey is AJDGZAMYLYWIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F15O4S2/c1-45-16-12-14-19(15-13-16)47(17-8-4-2-5-9-17,18-10-6-3-7-11-18)46-48(43,44)26(39)24(35,36)21(29,30)20(28,22(31,32)25(26,37)38)23(33,34)27(40,41)42/h2-15H,1H3.
What are the key properties of [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate?
[(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate has a molecular weight of 754.53 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)-diphenyl-λ4-sulfanyl] 1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonate is sourced from PubChem (CID 139958787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).