2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

C32H35F2O5S2+ — CID 87386185

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H17S.C13H18F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-15H,1H3;8-10H,1-7H2,(H,17,18,19)/q+1;
InChIKeyZWHQSGSANSLPFP-UHFFFAOYSA-N
MW601.76 g/mol
LogP7.32
Rot. Bonds7

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (PubChem CID 87386185) has the molecular formula C32H35F2O5S2+ and a molecular weight of 601.76 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
PubChem CID87386185
Molecular FormulaC32H35F2O5S2+
Molecular Weight601.76 g/mol
Exact Mass601.19
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H17S.C13H18F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-15H,1H3;8-10H,1-7H2,(H,17,18,19)/q+1;
InChIKeyZWHQSGSANSLPFP-UHFFFAOYSA-N
XLogP7.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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;(2-methylphenyl)-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (CID 87386185) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is Cc1ccccc1[S+](c1ccccc1)c1ccccc1.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;(2-methylphenyl)-diphenylsulfanium?
The InChIKey is ZWHQSGSANSLPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C13H18F2O5S/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-15H,1H3;8-10H,1-7H2,(H,17,18,19)/q+1;.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium has a molecular weight of 601.76 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87386185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).