methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate

C15H14O5S — CID 25208972

IUPACmethyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
SMILESCOC(=O)c1c(O)ccc(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C15H14O5S/c1-10-13(9-8-12(16)14(10)15(17)20-2)21(18,19)11-6-4-3-5-7-11/h3-9,16H,1-2H3
InChIKeyYKAFWISDLWVWAN-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.32
Rot. Bonds3

About methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate

methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate (PubChem CID 25208972) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
PubChem CID25208972
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Namemethyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
SMILESCOC(=O)c1c(O)ccc(S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C15H14O5S/c1-10-13(9-8-12(16)14(10)15(17)20-2)21(18,19)11-6-4-3-5-7-11/h3-9,16H,1-2H3
InChIKeyYKAFWISDLWVWAN-UHFFFAOYSA-N
XLogP2.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoic acid, 3,3'-thiobis[6-hydroxy-
CID 74562
5-Mesyl-o-anisic acid
CID 170840
1-[5-(3-Acetyl-4-hydroxy-phenyl)sulfonyl-2-hydroxy-phenyl]ethanone
CID 391002
2-Hydroxy-5-(methylsulfonyl)benzoic acid
CID 12422780
Methyl 5-(chlorosulfonyl)-2-hydroxybenzoate
CID 12581955
5-(chlorosulfonyl)-2-methoxy-4-methylBenzoic acid
CID 19042983
Methyl 2-(((4-hydroxyphenyl)sulfonyl)oxy)benzoate
CID 102494927
2-(Benzenesulfonylmethyl)-6-hydroxy-4-methoxybenzoic acid
CID 166627331
5-(Ethylsulfonyl)-2-methoxybenzoic acid
CID 78556
5-(Methylthio)salicylic acid, methyl ester
CID 13329484
Methyl 5-(fluorosulfonyl)-2-hydroxybenzoate
CID 122236139
Dimethyl 3-hydroxy-5-phenylsulfanylbenzene-1,2-dicarboxylate
CID 13658695

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate?
The IUPAC name of methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate (CID 25208972) is methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate is COC(=O)c1c(O)ccc(S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate?
The InChIKey is YKAFWISDLWVWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-10-13(9-8-12(16)14(10)15(17)20-2)21(18,19)11-6-4-3-5-7-11/h3-9,16H,1-2H3.
What are the key properties of methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate?
methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate has a molecular weight of 306.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate is sourced from PubChem (CID 25208972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).