methyl 4-methylsulfinylbenzoate

C9H10O3S — CID 14089753

IUPACmethyl 4-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(S(C)=O)cc1
InChIInChI=1S/C9H10O3S/c1-12-9(10)7-3-5-8(6-4-7)13(2)11/h3-6H,1-2H3
InChIKeyDZWCSSHXJQPVSW-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.21
Rot. Bonds2

About methyl 4-methylsulfinylbenzoate

methyl 4-methylsulfinylbenzoate (PubChem CID 14089753) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl 4-methylsulfinylbenzoate.

Molecular Properties

Compound Namemethyl 4-methylsulfinylbenzoate
PubChem CID14089753
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Namemethyl 4-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(S(C)=O)cc1
InChIInChI=1S/C9H10O3S/c1-12-9(10)7-3-5-8(6-4-7)13(2)11/h3-6H,1-2H3
InChIKeyDZWCSSHXJQPVSW-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
(3,3-dimethyl-2-oxobutyl) 4-[(S)-methylsulfinyl]benzoate
CID 94867556
methyl 5-methylsulfinylpyridine-3-carboxylate
CID 142057010
CID 67391169
CID 67391169
CID 131861804
CID 131861804
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
N-(4-methoxyphenyl)-4-methylsulfinylbenzamide
CID 51191498
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfinylbenzoate?
The IUPAC name of methyl 4-methylsulfinylbenzoate (CID 14089753) is methyl 4-methylsulfinylbenzoate.
What is the SMILES notation for methyl 4-methylsulfinylbenzoate?
The canonical SMILES for methyl 4-methylsulfinylbenzoate is COC(=O)c1ccc(S(C)=O)cc1.
What is the InChIKey of methyl 4-methylsulfinylbenzoate?
The InChIKey is DZWCSSHXJQPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-12-9(10)7-3-5-8(6-4-7)13(2)11/h3-6H,1-2H3.
What are the key properties of methyl 4-methylsulfinylbenzoate?
methyl 4-methylsulfinylbenzoate has a molecular weight of 198.24 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfinylbenzoate is sourced from PubChem (CID 14089753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).