1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

C32H27F2O5S2+ — CID 87386658

IUPAC1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12
InChIInChI=1S/C19H17S.C13H10F2O5S/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)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11/h2-15H,1H3;1-7H,8H2,(H,17,18,19)/q+1;
InChIKeyNDAFTISZIIMLFX-UHFFFAOYSA-N
MW593.69 g/mol
LogP7.57
Rot. Bonds7

About 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium

1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (PubChem CID 87386658) has the molecular formula C32H27F2O5S2+ and a molecular weight of 593.69 g/mol. Its IUPAC name is 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
PubChem CID87386658
Molecular FormulaC32H27F2O5S2+
Molecular Weight593.69 g/mol
Exact Mass593.13
IUPAC Name1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
SMILESCc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12
InChIInChI=1S/C19H17S.C13H10F2O5S/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)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11/h2-15H,1H3;1-7H,8H2,(H,17,18,19)/q+1;
InChIKeyNDAFTISZIIMLFX-UHFFFAOYSA-N
XLogP7.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 57.57
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'}

Analyze 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium (CID 87386658) is 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is Cc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12.
What is the InChIKey of 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
The InChIKey is NDAFTISZIIMLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C13H10F2O5S/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)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11/h2-15H,1H3;1-7H,8H2,(H,17,18,19)/q+1;.
What are the key properties of 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium?
1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium has a molecular weight of 593.69 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87386658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).