methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate

C10H11ClO3S — CID 166066780

IUPACmethyl 2-chloro-3-methyl-4-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(S(C)=O)c(C)c1Cl
InChIInChI=1S/C10H11ClO3S/c1-6-8(15(3)13)5-4-7(9(6)11)10(12)14-2/h4-5H,1-3H3
InChIKeyJWOKYQBBLIDQSK-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.17
Rot. Bonds2

About methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate

methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate (PubChem CID 166066780) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-methyl-4-methylsulfinylbenzoate
PubChem CID166066780
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Namemethyl 2-chloro-3-methyl-4-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(S(C)=O)c(C)c1Cl
InChIInChI=1S/C10H11ClO3S/c1-6-8(15(3)13)5-4-7(9(6)11)10(12)14-2/h4-5H,1-3H3
InChIKeyJWOKYQBBLIDQSK-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate
CID 164895514
methyl 2-chloro-4-cyano-3-methylbenzoate
CID 130064485
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224
methyl 4-chloro-5,6-dimethylpyridine-3-carboxylate
CID 154578056
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
(4-chloro-3-methoxycarbonyl-5-methylphenyl)boronic acid
CID 163201394

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate?
The IUPAC name of methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate (CID 166066780) is methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate.
What is the SMILES notation for methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate?
The canonical SMILES for methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate is COC(=O)c1ccc(S(C)=O)c(C)c1Cl.
What is the InChIKey of methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate?
The InChIKey is JWOKYQBBLIDQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-6-8(15(3)13)5-4-7(9(6)11)10(12)14-2/h4-5H,1-3H3.
What are the key properties of methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate?
methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate has a molecular weight of 246.71 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate is sourced from PubChem (CID 166066780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).