[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C26H13F11O3S2 — CID 87483034

IUPAC[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H13F11O3S2/c27-19-20(28)22(30)24(23(31)21(19)29)42(38,39)40-41(16-4-2-1-3-5-16,17-10-6-14(7-11-17)25(32,33)34)18-12-8-15(9-13-18)26(35,36)37/h1-13H
InChIKeyCNDISCMAELFALX-UHFFFAOYSA-N
MW646.50 g/mol
LogP9.02
Rot. Bonds6

About [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 87483034) has the molecular formula C26H13F11O3S2 and a molecular weight of 646.50 g/mol. Its IUPAC name is [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID87483034
Molecular FormulaC26H13F11O3S2
Molecular Weight646.50 g/mol
Exact Mass646.01
IUPAC Name[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H13F11O3S2/c27-19-20(28)22(30)24(23(31)21(19)29)42(38,39)40-41(16-4-2-1-3-5-16,17-10-6-14(7-11-17)25(32,33)34)18-12-8-15(9-13-18)26(35,36)37/h1-13H
InChIKeyCNDISCMAELFALX-UHFFFAOYSA-N
XLogP9.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.50
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 16739334
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CID 21099424
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CID 2783197
CID 2783197
CID 11291120
CID 11291120
CID 44388897
CID 44388897
CID 44400878
CID 44400878
CID 16216937
CID 16216937
CID 21863813
CID 21863813
CID 22272239
CID 22272239
CID 16213832
CID 16213832
CID 562911
CID 562911

Frequently Asked Questions

What is the IUPAC name of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 87483034) is [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is CNDISCMAELFALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F11O3S2/c27-19-20(28)22(30)24(23(31)21(19)29)42(38,39)40-41(16-4-2-1-3-5-16,17-10-6-14(7-11-17)25(32,33)34)18-12-8-15(9-13-18)26(35,36)37/h1-13H.
What are the key properties of [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate?
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 646.50 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 87483034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).