1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium

C35H36F2O7S2 — CID 86640941

IUPAC1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H22F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24/h1-15H;11-12H,1,3-9H2,2H3,(H,22,23,24)/q+1;/p-1
InChIKeyACODHBWOWLALFJ-UHFFFAOYSA-M
MW670.80 g/mol
LogP6.91
Rot. Bonds9

About 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium

1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium (PubChem CID 86640941) has the molecular formula C35H36F2O7S2 and a molecular weight of 670.80 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium
PubChem CID86640941
Molecular FormulaC35H36F2O7S2
Molecular Weight670.80 g/mol
Exact Mass670.19
IUPAC Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H22F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24/h1-15H;11-12H,1,3-9H2,2H3,(H,22,23,24)/q+1;/p-1
InChIKeyACODHBWOWLALFJ-UHFFFAOYSA-M
XLogP6.91
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium (CID 86640941) is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium?
The InChIKey is ACODHBWOWLALFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C17H22F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24/h1-15H;11-12H,1,3-9H2,2H3,(H,22,23,24)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium?
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium has a molecular weight of 670.80 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86640941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).