benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid

C34H29F2O5S2+ — CID 131729204

IUPACbenzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C15H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-15,19H;1-9H,10H2,(H,19,20,21)/p+1
InChIKeyZKBXRPJKQQWAOT-UHFFFAOYSA-O
MW619.73 g/mol
LogP7.64
Rot. Bonds9

About benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid

benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid (PubChem CID 131729204) has the molecular formula C34H29F2O5S2+ and a molecular weight of 619.73 g/mol. Its IUPAC name is benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid.

Molecular Properties

Compound Namebenzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
PubChem CID131729204
Molecular FormulaC34H29F2O5S2+
Molecular Weight619.73 g/mol
Exact Mass619.14
IUPAC Namebenzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C15H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-15,19H;1-9H,10H2,(H,19,20,21)/p+1
InChIKeyZKBXRPJKQQWAOT-UHFFFAOYSA-O
XLogP7.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 57.64
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
US9771320, Example 72
CID 118220697
US9771320, Example 70
CID 118220708
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
10-(Benzenesulfonyl)deca-2,8-diynyl anthracene-1-carboxylate
CID 10097271
10-(Benzenesulfonyl)deca-2,8-diynyl anthracene-2-carboxylate
CID 10255195
9-Naphthalen-2-ylsulfonylnona-2,7-diynyl anthracene-2-carboxylate
CID 44326753
9-Naphthalen-2-ylsulfonylnona-2,7-diynyl anthracene-1-carboxylate
CID 44326767
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl anthracene-2-carboxylate
CID 44326883
11-(Benzenesulfonyl)undeca-2,9-diynyl anthracene-1-carboxylate
CID 44326989
11-Naphthalen-2-ylsulfonylundeca-2,9-diynyl anthracene-1-carboxylate
CID 44326991
10-Naphthalen-2-ylsulfonyldeca-2,8-diynyl anthracene-1-carboxylate
CID 44326994

Frequently Asked Questions

What is the IUPAC name of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid?
The IUPAC name of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid (CID 131729204) is benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid.
What is the SMILES notation for benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid?
The canonical SMILES for benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1ccc(-c2ccccc2)cc1.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid?
The InChIKey is ZKBXRPJKQQWAOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16S.C15H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;16-15(17,23(19,20)21)10-22-14(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-15,19H;1-9H,10H2,(H,19,20,21)/p+1.
What are the key properties of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid?
benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid has a molecular weight of 619.73 g/mol, XLogP of 7.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid is sourced from PubChem (CID 131729204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).