4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium

C37H42F4O4S2 — CID 87535122

IUPAC4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H26F4O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-15H,1H3;2-12H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyRGSFMOFAJQIVAJ-UHFFFAOYSA-M
MW690.87 g/mol
LogP10.54
Rot. Bonds16

About 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium

4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium (PubChem CID 87535122) has the molecular formula C37H42F4O4S2 and a molecular weight of 690.87 g/mol. Its IUPAC name is 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
PubChem CID87535122
Molecular FormulaC37H42F4O4S2
Molecular Weight690.87 g/mol
Exact Mass690.25
IUPAC Name4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium
SMILESCCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H17S.C18H26F4O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-15H,1H3;2-12H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyRGSFMOFAJQIVAJ-UHFFFAOYSA-M
XLogP10.54
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 87465307
4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)
CID 159296034
(2-butoxyphenyl)-diphenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133119
4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate;bis(3-(2,2-dimethylbutanoyloxy)propane-1-sulfonate);4-[3-(2,2-dimethylbutanoyloxy)propoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-hydroxyphenyl)-diphenylsulfanium;methane;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 159911260
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
bis(4-hydroxyphenyl)-phenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133190

Frequently Asked Questions

What is the IUPAC name of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium (CID 87535122) is 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium is CCCCCCCCCCCCOc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is RGSFMOFAJQIVAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C18H26F4O4S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-3-4-5-6-7-8-9-10-11-12-26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h2-15H,1H3;2-12H2,1H3,(H,23,24,25)/q+1;/p-1.
What are the key properties of 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium?
4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 690.87 g/mol, XLogP of 10.54, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87535122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).