1,2-diphenylethane-1,2-diol;methanesulfonic acid

C16H22O8S2 — CID 57363902

IUPAC1,2-diphenylethane-1,2-diol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.OC(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H14O2.2CH4O3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*1-5(2,3)4/h1-10,13-16H;2*1H3,(H,2,3,4)
InChIKeyTZMUJSHKELJLQU-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.46
Rot. Bonds3

About 1,2-diphenylethane-1,2-diol;methanesulfonic acid

1,2-diphenylethane-1,2-diol;methanesulfonic acid (PubChem CID 57363902) has the molecular formula C16H22O8S2 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-diol;methanesulfonic acid.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-diol;methanesulfonic acid
PubChem CID57363902
Molecular FormulaC16H22O8S2
Molecular Weight406.48 g/mol
Exact Mass406.08
IUPAC Name1,2-diphenylethane-1,2-diol;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.OC(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H14O2.2CH4O3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*1-5(2,3)4/h1-10,13-16H;2*1H3,(H,2,3,4)
InChIKeyTZMUJSHKELJLQU-UHFFFAOYSA-N
XLogP1.46
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-diphenylethane-1,2-diol
CID 159073808
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
2-iodo-2-methylsulfonyl-1-phenylethanol
CID 102550063
methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 13293571
2-(4-methylsulfonylpiperazin-1-yl)-1-phenylpropan-1-ol
CID 62992614
1-phenylethanesulfonic acid
CID 10997746
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
benzene;2-phenylethane-1,1,2-triol
CID 174439943
3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900838
(3R)-3-amino-3-phenylpropanoic acid;methanesulfonic acid
CID 87900954

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethane-1,2-diol;methanesulfonic acid?
The IUPAC name of 1,2-diphenylethane-1,2-diol;methanesulfonic acid (CID 57363902) is 1,2-diphenylethane-1,2-diol;methanesulfonic acid.
What is the SMILES notation for 1,2-diphenylethane-1,2-diol;methanesulfonic acid?
The canonical SMILES for 1,2-diphenylethane-1,2-diol;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.OC(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 1,2-diphenylethane-1,2-diol;methanesulfonic acid?
The InChIKey is TZMUJSHKELJLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.2CH4O3S/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;2*1-5(2,3)4/h1-10,13-16H;2*1H3,(H,2,3,4).
What are the key properties of 1,2-diphenylethane-1,2-diol;methanesulfonic acid?
1,2-diphenylethane-1,2-diol;methanesulfonic acid has a molecular weight of 406.48 g/mol, XLogP of 1.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-diol;methanesulfonic acid is sourced from PubChem (CID 57363902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).