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

C32H26F2O5S2 — CID 87386657

IUPACbenzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C13H10F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;14-13(15,21(17,18)19)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11/h1-15,19H;1-7H,8H2,(H,17,18,19)
InChIKeyQRUWYIMIQMDSPE-UHFFFAOYSA-N
MW592.69 g/mol
LogP8.05
Rot. Bonds8

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

benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid (PubChem CID 87386657) has the molecular formula C32H26F2O5S2 and a molecular weight of 592.69 g/mol. Its IUPAC name is benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid
PubChem CID87386657
Molecular FormulaC32H26F2O5S2
Molecular Weight592.69 g/mol
Exact Mass592.12
IUPAC Namebenzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12.c1ccc(SC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16S.C13H10F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;14-13(15,21(17,18)19)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11/h1-15,19H;1-7H,8H2,(H,17,18,19)
InChIKeyQRUWYIMIQMDSPE-UHFFFAOYSA-N
XLogP8.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethenylnaphthalene-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 59283776
[4-[5-(2,2-difluoro-2-sulfoethoxy)carbonylnaphthalen-1-yl]oxyphenyl]-diphenylsulfanium
CID 154594642
sodium;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;hydride
CID 173069653
1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid
CID 159099558
(naphthalene-1-carbonylamino) trifluoromethanesulfonate
CID 87389546
CID 86669082
CID 86669082
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562
1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid
CID 159099553
sodium;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonate;2-(anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis((4-methylphenyl)-diphenylsulfanium);trifluoromethanesulfonate
CID 161445701
1,1-difluoro-2-(2-fluoro-3,3-dimethyl-2,4,4-triphenylbutanoyl)oxyethanesulfonic acid
CID 140543467
cyanomethyl naphthalene-1-carboxylate
CID 2477503
2,2-dibromo-2-fluoro-1-naphthalen-1-ylethanone
CID 175439147

Frequently Asked Questions

What is the IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid?
The IUPAC name of benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid (CID 87386657) is benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)c1cccc2ccccc12.c1ccc(SC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid?
The InChIKey is QRUWYIMIQMDSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S.C13H10F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-18-14-8-3-9-15-18;14-13(15,21(17,18)19)8-20-12(16)11-7-3-5-9-4-1-2-6-10(9)11/h1-15,19H;1-7H,8H2,(H,17,18,19).
What are the key properties of benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid?
benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid has a molecular weight of 592.69 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylsulfanylbenzene;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 87386657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).