(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol

C18H20O4S — CID 14296292

IUPAC(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
SMILESC/C(CO)=C(/C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O4S/c1-13-8-10-16(11-9-13)23(21,22)18(14(2)12-19)17(20)15-6-4-3-5-7-15/h3-11,17,19-20H,12H2,1-2H3/b18-14+
InChIKeyGCKHCRJPSUAZJV-NBVRZTHBSA-N
MW332.42 g/mol
LogP2.77
Rot. Bonds5

About (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol

(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol (PubChem CID 14296292) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
PubChem CID14296292
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol
SMILESC/C(CO)=C(/C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H20O4S/c1-13-8-10-16(11-9-13)23(21,22)18(14(2)12-19)17(20)15-6-4-3-5-7-15/h3-11,17,19-20H,12H2,1-2H3/b18-14+
InChIKeyGCKHCRJPSUAZJV-NBVRZTHBSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-2-(4-(2-tert-butylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52946104
Rac-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732
(2-Methanesulfonylphenyl)methanol
CID 22050773
2-Methanesulfonyl-1-phenylethan-1-ol
CID 220240
(3-Methanesulfonylphenyl)methanol
CID 23549738
1-(4-Chlorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanol
CID 4328843

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol?
The IUPAC name of (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol (CID 14296292) is (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol.
What is the SMILES notation for (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol?
The canonical SMILES for (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol is C/C(CO)=C(/C(O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol?
The InChIKey is GCKHCRJPSUAZJV-NBVRZTHBSA-N. The full InChI is InChI=1S/C18H20O4S/c1-13-8-10-16(11-9-13)23(21,22)18(14(2)12-19)17(20)15-6-4-3-5-7-15/h3-11,17,19-20H,12H2,1-2H3/b18-14+.
What are the key properties of (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol?
(E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol has a molecular weight of 332.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-2-(4-methylphenyl)sulfonyl-1-phenylbut-2-ene-1,4-diol is sourced from PubChem (CID 14296292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).