2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium

C35H37F2O7S2+ — CID 87529620

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H19O2S.C13H18F2O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h3-16H,1H2,2H3;8-10H,1-7H2,(H,17,18,19)/q+1;
InChIKeyASSVQGQUENBOMN-UHFFFAOYSA-N
MW671.80 g/mol
LogP7.49
Rot. Bonds9

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (PubChem CID 87529620) has the molecular formula C35H37F2O7S2+ and a molecular weight of 671.80 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
PubChem CID87529620
Molecular FormulaC35H37F2O7S2+
Molecular Weight671.80 g/mol
Exact Mass671.19
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
SMILESC=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H19O2S.C13H18F2O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h3-16H,1H2,2H3;8-10H,1-7H2,(H,17,18,19)/q+1;
InChIKeyASSVQGQUENBOMN-UHFFFAOYSA-N
XLogP7.49
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'phenol_ester', '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-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (CID 87529620) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is ASSVQGQUENBOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O2S.C13H18F2O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h3-16H,1H2,2H3;8-10H,1-7H2,(H,17,18,19)/q+1;.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 671.80 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 87529620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).