(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol

C29H28O7S — CID 68741991

IUPAC(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
SMILESCc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O.O=C(c1ccccc1)c1cccc(O)c1O
InChIInChI=1S/C16H18O4S.C13H10O3/c1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14;14-11-8-4-7-10(13(11)16)12(15)9-5-2-1-3-6-9/h5-8,17-18H,1-4H3;1-8,14,16H
InChIKeyZZGAJSGMDJQJSY-UHFFFAOYSA-N
MW520.60 g/mol
LogP5.49
Rot. Bonds4

About (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol

(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol (PubChem CID 68741991) has the molecular formula C29H28O7S and a molecular weight of 520.60 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
PubChem CID68741991
Molecular FormulaC29H28O7S
Molecular Weight520.60 g/mol
Exact Mass520.16
IUPAC Name(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
SMILESCc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O.O=C(c1ccccc1)c1cccc(O)c1O
InChIInChI=1S/C16H18O4S.C13H10O3/c1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14;14-11-8-4-7-10(13(11)16)12(15)9-5-2-1-3-6-9/h5-8,17-18H,1-4H3;1-8,14,16H
InChIKeyZZGAJSGMDJQJSY-UHFFFAOYSA-N
XLogP5.49
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone
CID 19894441
4-(2-hydroxy-6-methylphenyl)sulfonyl-2,6-dimethylphenol
CID 101301909
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
(2,3-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 14094133
(4-hydroxy-2,5-dimethylphenyl)-phenylmethanone
CID 19026877
2-hydroxybenzoic acid;4-hydroxy-3,5-dimethylbenzoic acid
CID 67904664
(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
CID 67125104
(3-fluoro-2-hydroxyphenyl)-phenylmethanone
CID 10512885
sodium 3-benzoyl-4-methylbenzenesulfonate
CID 87576983
[3,5-dihydroxy-4-methyl-2-(2-methylbenzoyl)phenyl]-phenylmethanone
CID 156662523
3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 135589785
3-benzoyl-2-methylbenzoate
CID 7723745

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol?
The IUPAC name of (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol (CID 68741991) is (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol.
What is the SMILES notation for (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol?
The canonical SMILES for (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol is Cc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O.O=C(c1ccccc1)c1cccc(O)c1O.
What is the InChIKey of (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol?
The InChIKey is ZZGAJSGMDJQJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S.C13H10O3/c1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14;14-11-8-4-7-10(13(11)16)12(15)9-5-2-1-3-6-9/h5-8,17-18H,1-4H3;1-8,14,16H.
What are the key properties of (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol?
(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol has a molecular weight of 520.60 g/mol, XLogP of 5.49, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol is sourced from PubChem (CID 68741991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).