methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate

C16H16O5S — CID 102035254

IUPACmethyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate
SMILESCOC(=O)c1c(O)ccc(S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C16H16O5S/c1-10-4-6-12(7-5-10)22(19,20)14-9-8-13(17)15(11(14)2)16(18)21-3/h4-9,17H,1-3H3
InChIKeyVHXLFKNOGSMNOD-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.63
Rot. Bonds3

About methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate

methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate (PubChem CID 102035254) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate
PubChem CID102035254
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Namemethyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate
SMILESCOC(=O)c1c(O)ccc(S(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C16H16O5S/c1-10-4-6-12(7-5-10)22(19,20)14-9-8-13(17)15(11(14)2)16(18)21-3/h4-9,17H,1-3H3
InChIKeyVHXLFKNOGSMNOD-UHFFFAOYSA-N
XLogP2.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 3-hydroxy-5-phenylsulfanylbenzene-1,2-dicarboxylate
CID 13658695
Methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
CID 25208972
Methyl 5-(benzenesulfonyl)-3-butyl-2-hydroxy-6-methylbenzoate
CID 102035252
5,5'-Thiodisalicylic acid, dimethyl ester
CID 520131
Methyl 3-decyl-5-(4-fluorophenyl)sulfanyl-2-hydroxy-6-phenylbenzoate
CID 46928817
Methyl 5-(4-fluorophenyl)sulfanyl-2-hydroxy-3-methyl-6-phenylbenzoate
CID 102041569
3-Tert-butyl-5-[(2,3-difluorophenyl)methylsulfonyl]-2-hydroxy-6-methylbenzoic acid
CID 11962553
3-Tert-butyl-2-hydroxy-6-methyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 11962558
3-Tert-butyl-5-(3,4-difluorophenyl)sulfonyl-2-hydroxy-6-methylbenzoic acid
CID 11962600
3-Tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfonylbenzoic acid
CID 11962602
5-[3,5-Bis(trifluoromethyl)phenyl]sulfonyl-3-tert-butyl-2-hydroxy-6-methylbenzoic acid
CID 11962603
3-Tert-butyl-2-hydroxy-6-methyl-5-[4-(trifluoromethoxy)phenyl]sulfanylbenzoic acid
CID 87622776

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate?
The IUPAC name of methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate (CID 102035254) is methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate.
What is the SMILES notation for methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate?
The canonical SMILES for methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate is COC(=O)c1c(O)ccc(S(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate?
The InChIKey is VHXLFKNOGSMNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-10-4-6-12(7-5-10)22(19,20)14-9-8-13(17)15(11(14)2)16(18)21-3/h4-9,17H,1-3H3.
What are the key properties of methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate?
methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate has a molecular weight of 320.37 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylbenzoate is sourced from PubChem (CID 102035254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).