4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol

C16H18O4S — CID 87589159

IUPAC4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol
SMILESCc1cc(C)cc(S(=O)(=O)c2cc(C)c(O)c(C)c2O)c1
InChIInChI=1S/C16H18O4S/c1-9-5-10(2)7-13(6-9)21(19,20)14-8-11(3)15(17)12(4)16(14)18/h5-8,17-18H,1-4H3
InChIKeyLVAXMEWZZZESSX-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.16
Rot. Bonds2

About 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol

4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol (PubChem CID 87589159) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol
PubChem CID87589159
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol
SMILESCc1cc(C)cc(S(=O)(=O)c2cc(C)c(O)c(C)c2O)c1
InChIInChI=1S/C16H18O4S/c1-9-5-10(2)7-13(6-9)21(19,20)14-8-11(3)15(17)12(4)16(14)18/h5-8,17-18H,1-4H3
InChIKeyLVAXMEWZZZESSX-UHFFFAOYSA-N
XLogP3.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol?
The IUPAC name of 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol (CID 87589159) is 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol.
What is the SMILES notation for 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol?
The canonical SMILES for 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol is Cc1cc(C)cc(S(=O)(=O)c2cc(C)c(O)c(C)c2O)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol?
The InChIKey is LVAXMEWZZZESSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-9-5-10(2)7-13(6-9)21(19,20)14-8-11(3)15(17)12(4)16(14)18/h5-8,17-18H,1-4H3.
What are the key properties of 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol?
4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol has a molecular weight of 306.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)sulfonyl-2,6-dimethylbenzene-1,3-diol is sourced from PubChem (CID 87589159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).