2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium

C33H36F2O3S2 — CID 87490070

IUPAC2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium
SMILESCCCc1cc(CCC)c([S+](c2ccccc2)c2ccccc2)c(CCC)c1.O=S(=O)([O-])c1c(F)cccc1F
InChIInChI=1S/C27H33S.C6H4F2O3S/c1-4-13-22-20-23(14-5-2)27(24(21-22)15-6-3)28(25-16-9-7-10-17-25)26-18-11-8-12-19-26;7-4-2-1-3-5(8)6(4)12(9,10)11/h7-12,16-21H,4-6,13-15H2,1-3H3;1-3H,(H,9,10,11)/q+1;/p-1
InChIKeyIBBDVXMCVPNIOI-UHFFFAOYSA-M
MW582.78 g/mol
LogP8.51
Rot. Bonds10

About 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium

2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium (PubChem CID 87490070) has the molecular formula C33H36F2O3S2 and a molecular weight of 582.78 g/mol. Its IUPAC name is 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium.

Molecular Properties

Compound Name2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium
PubChem CID87490070
Molecular FormulaC33H36F2O3S2
Molecular Weight582.78 g/mol
Exact Mass582.21
IUPAC Name2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium
SMILESCCCc1cc(CCC)c([S+](c2ccccc2)c2ccccc2)c(CCC)c1.O=S(=O)([O-])c1c(F)cccc1F
InChIInChI=1S/C27H33S.C6H4F2O3S/c1-4-13-22-20-23(14-5-2)27(24(21-22)15-6-3)28(25-16-9-7-10-17-25)26-18-11-8-12-19-26;7-4-2-1-3-5(8)6(4)12(9,10)11/h7-12,16-21H,4-6,13-15H2,1-3H3;1-3H,(H,9,10,11)/q+1;/p-1
InChIKeyIBBDVXMCVPNIOI-UHFFFAOYSA-M
XLogP8.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.78
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium?
The IUPAC name of 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium (CID 87490070) is 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium.
What is the SMILES notation for 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium?
The canonical SMILES for 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium is CCCc1cc(CCC)c([S+](c2ccccc2)c2ccccc2)c(CCC)c1.O=S(=O)([O-])c1c(F)cccc1F.
What is the InChIKey of 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium?
The InChIKey is IBBDVXMCVPNIOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33S.C6H4F2O3S/c1-4-13-22-20-23(14-5-2)27(24(21-22)15-6-3)28(25-16-9-7-10-17-25)26-18-11-8-12-19-26;7-4-2-1-3-5(8)6(4)12(9,10)11/h7-12,16-21H,4-6,13-15H2,1-3H3;1-3H,(H,9,10,11)/q+1;/p-1.
What are the key properties of 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium?
2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium has a molecular weight of 582.78 g/mol, XLogP of 8.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorobenzenesulfonate;diphenyl-(2,4,6-tripropylphenyl)sulfanium is sourced from PubChem (CID 87490070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).