benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid

C30H28F2O6S2 — CID 87386592

IUPACbenzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.c1ccc(SC(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)
InChIKeyNKNOBIAVZCXISD-UHFFFAOYSA-N
MW586.68 g/mol
LogP6.83
Rot. Bonds10

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

benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid (PubChem CID 87386592) has the molecular formula C30H28F2O6S2 and a molecular weight of 586.68 g/mol. Its IUPAC name is benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid
PubChem CID87386592
Molecular FormulaC30H28F2O6S2
Molecular Weight586.68 g/mol
Exact Mass586.13
IUPAC Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid
SMILESCOc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.c1ccc(SC(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)
InChIKeyNKNOBIAVZCXISD-UHFFFAOYSA-N
XLogP6.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid?
The IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid (CID 87386592) is benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid.
What is the SMILES notation for benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid?
The canonical SMILES for benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid is COc1ccc(CC(=O)OCC(F)(F)S(=O)(=O)O)cc1.c1ccc(SC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid?
The InChIKey is NKNOBIAVZCXISD-UHFFFAOYSA-N. 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).
What are the key properties of benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid?
benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid has a molecular weight of 586.68 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylsulfanylbenzene;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 87386592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).