1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium

C35H38F2O8S3 — CID 87123921

IUPAC1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24F2O8S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-8-10-15(11-9-14)28(21,22)27-13-7-5-3-2-4-6-12-26-16(20)17(18,19)29(23,24)25/h1-15H;8-11H,2-7,12-13H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyZVGBWDPODHUBHC-UHFFFAOYSA-M
MW720.88 g/mol
LogP7.50
Rot. Bonds16

About 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium

1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium (PubChem CID 87123921) has the molecular formula C35H38F2O8S3 and a molecular weight of 720.88 g/mol. Its IUPAC name is 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium
PubChem CID87123921
Molecular FormulaC35H38F2O8S3
Molecular Weight720.88 g/mol
Exact Mass720.17
IUPAC Name1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium
SMILESCc1ccc(S(=O)(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24F2O8S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-8-10-15(11-9-14)28(21,22)27-13-7-5-3-2-4-6-12-26-16(20)17(18,19)29(23,24)25/h1-15H;8-11H,2-7,12-13H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyZVGBWDPODHUBHC-UHFFFAOYSA-M
XLogP7.50
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium (CID 87123921) is 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium is Cc1ccc(S(=O)(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium?
The InChIKey is ZVGBWDPODHUBHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C17H24F2O8S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-8-10-15(11-9-14)28(21,22)27-13-7-5-3-2-4-6-12-26-16(20)17(18,19)29(23,24)25/h1-15H;8-11H,2-7,12-13H2,1H3,(H,23,24,25)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium has a molecular weight of 720.88 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-oxoethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87123921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).