methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate

C10H9ClF2O4S — CID 166266782

IUPACmethyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)C(F)F)c1Cl
InChIInChI=1S/C10H9ClF2O4S/c1-17-9(14)7-4-2-3-6(8(7)11)5-18(15,16)10(12)13/h2-4,10H,5H2,1H3
InChIKeyMDSCOIVTMOSGEF-UHFFFAOYSA-N
MW298.69 g/mol
LogP2.26
Rot. Bonds4

About methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate

methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate (PubChem CID 166266782) has the molecular formula C10H9ClF2O4S and a molecular weight of 298.69 g/mol. Its IUPAC name is methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate
PubChem CID166266782
Molecular FormulaC10H9ClF2O4S
Molecular Weight298.69 g/mol
Exact Mass297.99
IUPAC Namemethyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)C(F)F)c1Cl
InChIInChI=1S/C10H9ClF2O4S/c1-17-9(14)7-4-2-3-6(8(7)11)5-18(15,16)10(12)13/h2-4,10H,5H2,1H3
InChIKeyMDSCOIVTMOSGEF-UHFFFAOYSA-N
XLogP2.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 70148782
methyl 2-chloro-3-methoxybenzoate
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methyl 2-chloro-3-ethoxybenzoate
CID 153384236
methyl 2-chloro-3-[(7-chloroindol-1-yl)methyl]benzoate
CID 171842260
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935
methyl 2-(difluoromethyl)benzoate;methyl 3-(difluoromethyl)benzoate
CID 157291936
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate?
The IUPAC name of methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate (CID 166266782) is methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate is COC(=O)c1cccc(CS(=O)(=O)C(F)F)c1Cl.
What is the InChIKey of methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate?
The InChIKey is MDSCOIVTMOSGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O4S/c1-17-9(14)7-4-2-3-6(8(7)11)5-18(15,16)10(12)13/h2-4,10H,5H2,1H3.
What are the key properties of methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate?
methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate has a molecular weight of 298.69 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate is sourced from PubChem (CID 166266782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).