hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane

C16H18O4S2 — CID 57219962

IUPAChydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane
SMILESCS(=O)(=O)C(C(c1ccccc1)=S(C)(=O)O)c1ccccc1
InChIInChI=1S/C16H18O4S2/c1-21(17,18)15(13-9-5-3-6-10-13)16(22(2,19)20)14-11-7-4-8-12-14/h3-12,15H,1-2H3,(H,19,20)
InChIKeyVOGLRSPDXDDOCI-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.38
Rot. Bonds4

About hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane

hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane (PubChem CID 57219962) has the molecular formula C16H18O4S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane
PubChem CID57219962
Molecular FormulaC16H18O4S2
Molecular Weight338.45 g/mol
Exact Mass338.06
IUPAC Namehydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane
SMILESCS(=O)(=O)C(C(c1ccccc1)=S(C)(=O)O)c1ccccc1
InChIInChI=1S/C16H18O4S2/c1-21(17,18)15(13-9-5-3-6-10-13)16(22(2,19)20)14-11-7-4-8-12-14/h3-12,15H,1-2H3,(H,19,20)
InChIKeyVOGLRSPDXDDOCI-UHFFFAOYSA-N
XLogP2.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylsulfonyl-1,2-diphenylethylidene)hydroxylamine
CID 174925218
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
1-phenylethanesulfonic acid
CID 10997746
1-phenylethanesulfonic acid;hydrochloride
CID 174640646
phenylmethanediamine;sulfuric acid
CID 173298028
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536
2-phenylpropane-1-sulfonic acid
CID 18989058
2-(difluoromethylsulfonyl)-1,2-diphenylethanone
CID 138516005
1,2-diphenylethene-1,2-diamine;sulfuric acid
CID 70255418
2-iodo-2-methylsulfonyl-1-phenylethanol
CID 102550063
2-oxo-1-phenylpropane-1-sulfonamide
CID 70874810
cumene;sulfurochloridic acid
CID 23037521

Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane?
The IUPAC name of hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane (CID 57219962) is hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane.
What is the SMILES notation for hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane?
The canonical SMILES for hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane is CS(=O)(=O)C(C(c1ccccc1)=S(C)(=O)O)c1ccccc1.
What is the InChIKey of hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane?
The InChIKey is VOGLRSPDXDDOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S2/c1-21(17,18)15(13-9-5-3-6-10-13)16(22(2,19)20)14-11-7-4-8-12-14/h3-12,15H,1-2H3,(H,19,20).
What are the key properties of hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane?
hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane has a molecular weight of 338.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-(2-methylsulfonyl-1,2-diphenylethylidene)-oxo-λ6-sulfane is sourced from PubChem (CID 57219962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).