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

C29H27F2O6S2+ — CID 131729200

IUPACbenzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid
SMILESO=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C10H10F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h1-15,19H;1-5H,6-7H2,(H,14,15,16)/p+1
InChIKeyHEIPADRYPWHJOP-UHFFFAOYSA-O
MW573.66 g/mol
LogP5.74
Rot. Bonds10

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

benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid (PubChem CID 131729200) has the molecular formula C29H27F2O6S2+ and a molecular weight of 573.66 g/mol. Its IUPAC name is benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid.

Molecular Properties

Compound Namebenzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid
PubChem CID131729200
Molecular FormulaC29H27F2O6S2+
Molecular Weight573.66 g/mol
Exact Mass573.12
IUPAC Namebenzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid
SMILESO=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C10H10F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h1-15,19H;1-5H,6-7H2,(H,14,15,16)/p+1
InChIKeyHEIPADRYPWHJOP-UHFFFAOYSA-O
XLogP5.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 55.74
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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Related Compounds

2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-[2-Methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 24808475
2-[4-[[3-[2-(Trifluoromethyl)phenyl]phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145965661
2-[2-methyl-4-[(1S)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145985074
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
Boc-methoxyphenyldiphenylsulfonium triflate
CID 16213834
2-[3-[3-(Benzenesulfonyl)propyl]phenoxy]acetic acid
CID 44209307
ethyl 2-[4-[(Z)-3-(benzenesulfonyl)-2-fluoroprop-1-enyl]phenoxy]-2-methylpropanoate
CID 177852342
{4-[4-(4-Trifluoromethanesulfonyl-phenoxy)-benzenesulfonyl]-phenoxy}-acetic acid ethyl ester
CID 9937257
2-[4-[(Z)-3-(2-fluorophenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 9977931
2-[4-[(Z)-3-(4-phenylphenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10030099
2-[4-[(E)-3-(4-phenylphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10052893

Frequently Asked Questions

What is the IUPAC name of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid?
The IUPAC name of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid (CID 131729200) is benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid.
What is the SMILES notation for benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid?
The canonical SMILES for benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid is O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.c1ccc([SH+]C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid?
The InChIKey is HEIPADRYPWHJOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16S.C10H10F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8/h1-15,19H;1-5H,6-7H2,(H,14,15,16)/p+1.
What are the key properties of benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid?
benzhydryl(phenyl)sulfanium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid has a molecular weight of 573.66 g/mol, XLogP of 5.74, 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-phenoxyacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 131729200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).