methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate

C12H16ClNO5S2 — CID 140975636

IUPACmethyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN(C)S(C)(=O)=O)c1S(C)=O
InChIInChI=1S/C12H16ClNO5S2/c1-14(21(4,17)18)7-9-10(13)6-5-8(12(15)19-2)11(9)20(3)16/h5-6H,7H2,1-4H3
InChIKeyJROPJPFFZIGUIH-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.26
Rot. Bonds5

About methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate

methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate (PubChem CID 140975636) has the molecular formula C12H16ClNO5S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate
PubChem CID140975636
Molecular FormulaC12H16ClNO5S2
Molecular Weight353.85 g/mol
Exact Mass353.02
IUPAC Namemethyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN(C)S(C)(=O)=O)c1S(C)=O
InChIInChI=1S/C12H16ClNO5S2/c1-14(21(4,17)18)7-9-10(13)6-5-8(12(15)19-2)11(9)20(3)16/h5-6H,7H2,1-4H3
InChIKeyJROPJPFFZIGUIH-UHFFFAOYSA-N
XLogP1.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 87527758
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
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methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 4-chloro-2-methylsulfanyl-3-(methylsulfanylmethyl)benzoate
CID 18950285
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N-[(3,4-dichlorophenyl)methyl]-N-methylmethanesulfonamide
CID 60681368
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
CID 66909179
2-chloro-1-methoxycarbonyl-4-[methyl(sulfino)amino]benzene
CID 174542427
methyl 2-chloro-3-methyl-4-methylsulfinylbenzoate
CID 166066780
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate?
The IUPAC name of methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate (CID 140975636) is methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate is COC(=O)c1ccc(Cl)c(CN(C)S(C)(=O)=O)c1S(C)=O.
What is the InChIKey of methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate?
The InChIKey is JROPJPFFZIGUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S2/c1-14(21(4,17)18)7-9-10(13)6-5-8(12(15)19-2)11(9)20(3)16/h5-6H,7H2,1-4H3.
What are the key properties of methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate?
methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate has a molecular weight of 353.85 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[methyl(methylsulfonyl)amino]methyl]-2-methylsulfinylbenzoate is sourced from PubChem (CID 140975636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).