1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium

C31H34F2O7S2 — CID 87270127

IUPAC1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium
SMILESC=CC(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H20F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-11(16)21-9-7-5-3-4-6-8-10-22-12(17)13(14,15)23(18,19)20/h1-15H;2H,1,3-10H2,(H,18,19,20)/q+1;/p-1
InChIKeyNLTFDTNHVIMEPL-UHFFFAOYSA-M
MW620.74 g/mol
LogP6.52
Rot. Bonds15

About 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium

1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium (PubChem CID 87270127) has the molecular formula C31H34F2O7S2 and a molecular weight of 620.74 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium
PubChem CID87270127
Molecular FormulaC31H34F2O7S2
Molecular Weight620.74 g/mol
Exact Mass620.17
IUPAC Name1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium
SMILESC=CC(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H20F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-11(16)21-9-7-5-3-4-6-8-10-22-12(17)13(14,15)23(18,19)20/h1-15H;2H,1,3-10H2,(H,18,19,20)/q+1;/p-1
InChIKeyNLTFDTNHVIMEPL-UHFFFAOYSA-M
XLogP6.52
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_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-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium (CID 87270127) is 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium is C=CC(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium?
The InChIKey is NLTFDTNHVIMEPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C13H20F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-11(16)21-9-7-5-3-4-6-8-10-22-12(17)13(14,15)23(18,19)20/h1-15H;2H,1,3-10H2,(H,18,19,20)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium has a molecular weight of 620.74 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(8-prop-2-enoyloxyoctoxy)ethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 87270127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).