8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate

C31H34F2O7S2 — CID 91545010

IUPAC8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34F2O7S2/c1-2-29(34)38-24-16-5-3-4-6-17-25-39-30(35)31(32,33)42(36,37)40-41(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h2,7-15,18-23H,1,3-6,16-17,24-25H2
InChIKeyAASVDOOOXCOGGX-UHFFFAOYSA-N
MW620.74 g/mol
LogP7.44
Rot. Bonds17

About 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate

8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate (PubChem CID 91545010) has the molecular formula C31H34F2O7S2 and a molecular weight of 620.74 g/mol. Its IUPAC name is 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate.

Molecular Properties

Compound Name8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate
PubChem CID91545010
Molecular FormulaC31H34F2O7S2
Molecular Weight620.74 g/mol
Exact Mass620.17
IUPAC Name8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34F2O7S2/c1-2-29(34)38-24-16-5-3-4-6-17-25-39-30(35)31(32,33)42(36,37)40-41(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h2,7-15,18-23H,1,3-6,16-17,24-25H2
InChIKeyAASVDOOOXCOGGX-UHFFFAOYSA-N
XLogP7.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate with MolForge

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Related Compounds

Triphenylsulfonium 1,1,2-trifluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 46737778
Triphenylsulfonium (8-hydroxyoctyloxycarbonyl)difluoromethanesulfonate
CID 86613395
1,1,3,3,3-Pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate triphenylsulfonium
CID 86619922
Triphenylsulfonium 2-valeryloxy-1,1-difluoroethanesulfonate
CID 86638824
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(2-methylacryloyloxy)-butane-1-sulfinate
CID 86639889
Triphenylsulfonium 1,1-difluoro-2-(2-methyl-acryloyloxy)-ethane-1-sulfonate
CID 86648110
Triphenylsulfonium 1,1,2,2-tetrafluoro-4-(methacryloyloxy)butane-1-sulfonate
CID 86660804
4-Fluorophenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-(methacryloyloxy)propane-1-sulfonate
CID 86665358
Methyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 87083521
[3,3,4,4-Tetrafluoro-4-(triphenyl-lambda4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate
CID 87083647
[2,2-Difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
CID 87083672
[1,1-Difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylethyl] 2-methylprop-2-enoate
CID 87123489

Frequently Asked Questions

What is the IUPAC name of 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate?
The IUPAC name of 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate (CID 91545010) is 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate.
What is the SMILES notation for 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate?
The canonical SMILES for 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate is C=CC(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate?
The InChIKey is AASVDOOOXCOGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2O7S2/c1-2-29(34)38-24-16-5-3-4-6-17-25-39-30(35)31(32,33)42(36,37)40-41(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h2,7-15,18-23H,1,3-6,16-17,24-25H2.
What are the key properties of 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate?
8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate has a molecular weight of 620.74 g/mol, XLogP of 7.44, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetyl]oxyoctyl prop-2-enoate is sourced from PubChem (CID 91545010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).