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

C29H28O6S — CID 19894441

IUPAC4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone
SMILESCc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O.O=C(c1ccccc1)c1ccccc1O
InChIInChI=1S/C16H18O4S.C13H10O2/c1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h5-8,17-18H,1-4H3;1-9,14H
InChIKeyOMCZFXTZAQWBCR-UHFFFAOYSA-N
MW504.60 g/mol
LogP5.79
Rot. Bonds4

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

4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone (PubChem CID 19894441) has the molecular formula C29H28O6S and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone
PubChem CID19894441
Molecular FormulaC29H28O6S
Molecular Weight504.60 g/mol
Exact Mass504.16
IUPAC Name4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone
SMILESCc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O.O=C(c1ccccc1)c1ccccc1O
InChIInChI=1S/C16H18O4S.C13H10O2/c1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h5-8,17-18H,1-4H3;1-9,14H
InChIKeyOMCZFXTZAQWBCR-UHFFFAOYSA-N
XLogP5.79
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dihydroxyphenyl)-phenylmethanone;4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol
CID 68741991
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
2-hydroxybenzoic acid;4-hydroxy-3,5-dimethylbenzoic acid
CID 67904664
(4-hydroxy-2,5-dimethylphenyl)-phenylmethanone
CID 19026877
4-(2-hydroxy-6-methylphenyl)sulfonyl-2,6-dimethylphenol
CID 101301909
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
3-benzoyl-4-hydroxybenzenesulfonyl chloride
CID 175061802
sodium 3-benzoyl-4-methylbenzenesulfonate
CID 87576983
[3,5-dihydroxy-4-methyl-2-(2-methylbenzoyl)phenyl]-phenylmethanone
CID 156662523
4-(3-benzoyl-4-hydroxy-5-methylphenyl)benzoic acid
CID 139839153
CID 172864174
CID 172864174
3-amino-2-hydroxy-5-(2-hydroxybenzoyl)benzoic acid
CID 70437560

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone?
The IUPAC name of 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone (CID 19894441) is 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone.
What is the SMILES notation for 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone?
The canonical SMILES for 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone is Cc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1O.O=C(c1ccccc1)c1ccccc1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone?
The InChIKey is OMCZFXTZAQWBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S.C13H10O2/c1-9-5-13(6-10(2)15(9)17)21(19,20)14-7-11(3)16(18)12(4)8-14;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h5-8,17-18H,1-4H3;1-9,14H.
What are the key properties of 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone?
4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone has a molecular weight of 504.60 g/mol, XLogP of 5.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenol;(2-hydroxyphenyl)-phenylmethanone is sourced from PubChem (CID 19894441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).