methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate

C11H14ClNO4S — CID 66909179

IUPACmethyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(N(C)C)cc1Cl
InChIInChI=1S/C11H14ClNO4S/c1-13(2)9-6-8(12)7(11(14)17-3)5-10(9)18(4,15)16/h5-6H,1-4H3
InChIKeySVDLDBZMTKFPTM-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.60
Rot. Bonds3

About methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate

methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate (PubChem CID 66909179) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
PubChem CID66909179
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Namemethyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(N(C)C)cc1Cl
InChIInChI=1S/C11H14ClNO4S/c1-13(2)9-6-8(12)7(11(14)17-3)5-10(9)18(4,15)16/h5-6H,1-4H3
InChIKeySVDLDBZMTKFPTM-UHFFFAOYSA-N
XLogP1.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate?
The IUPAC name of methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate (CID 66909179) is methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(N(C)C)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate?
The InChIKey is SVDLDBZMTKFPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-13(2)9-6-8(12)7(11(14)17-3)5-10(9)18(4,15)16/h5-6H,1-4H3.
What are the key properties of methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate?
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate has a molecular weight of 291.76 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate is sourced from PubChem (CID 66909179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).