benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid

C30H29F2O6S2+ — CID 131729199

IUPACbenzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C11H12F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17/h1-15,19H;2-5H,6-7H2,1H3,(H,15,16,17)/p+1
InChIKeyNKNOBIAVZCXISD-UHFFFAOYSA-O
MW587.69 g/mol
LogP5.91
Rot. Bonds10

About benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid

benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid (PubChem CID 131729199) has the molecular formula C30H29F2O6S2+ and a molecular weight of 587.69 g/mol. Its IUPAC name is benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Namebenzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid
PubChem CID131729199
Molecular FormulaC30H29F2O6S2+
Molecular Weight587.69 g/mol
Exact Mass587.14
IUPAC Namebenzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C11H12F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17/h1-15,19H;2-5H,6-7H2,1H3,(H,15,16,17)/p+1
InChIKeyNKNOBIAVZCXISD-UHFFFAOYSA-O
XLogP5.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid?
The IUPAC name of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid (CID 131729199) is benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid.
What is the SMILES notation for benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid?
The canonical SMILES for benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid is COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid?
The InChIKey is NKNOBIAVZCXISD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16S.C11H12F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;1-18-9-4-2-8(3-5-9)6-10(14)19-7-11(12,13)20(15,16)17/h1-15,19H;2-5H,6-7H2,1H3,(H,15,16,17)/p+1.
What are the key properties of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid?
benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid has a molecular weight of 587.69 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl(phenyl)sulfanium;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 131729199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).