methyl 3-methylsulfonylbenzoate

C9H10O4S — CID 6432252

IUPACmethyl 3-methylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C9H10O4S/c1-13-9(10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3
InChIKeyQJLLSNKBORJJHO-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.88
Rot. Bonds2

About methyl 3-methylsulfonylbenzoate

methyl 3-methylsulfonylbenzoate (PubChem CID 6432252) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is methyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonylbenzoate
PubChem CID6432252
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Namemethyl 3-methylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C9H10O4S/c1-13-9(10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3
InChIKeyQJLLSNKBORJJHO-UHFFFAOYSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(methoxymethylsulfonyl)benzoate
CID 170742316
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
CID 70265363
CID 70265363
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
(3-methylsulfonylbenzoyl)azanium
CID 163693398
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
carbanide;(3-methoxycarbonylphenyl)sulfonyl-methylazanide;yttrium
CID 58436438
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
CID 159558349
CID 159558349
methyl 3-(2-methylpropylsulfonyl)benzoate
CID 118342719
N-bromo-3-methylsulfonylbenzamide
CID 174925666
methyl 3-(2,2,2-trifluoroethylsulfonyl)benzoate
CID 71932078

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonylbenzoate?
The IUPAC name of methyl 3-methylsulfonylbenzoate (CID 6432252) is methyl 3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-methylsulfonylbenzoate is COC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-methylsulfonylbenzoate?
The InChIKey is QJLLSNKBORJJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-13-9(10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3.
What are the key properties of methyl 3-methylsulfonylbenzoate?
methyl 3-methylsulfonylbenzoate has a molecular weight of 214.24 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonylbenzoate is sourced from PubChem (CID 6432252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).