methyl 5-chloro-2-methylsulfonylbenzoate

C9H9ClO4S — CID 66877882

IUPACmethyl 5-chloro-2-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C9H9ClO4S/c1-14-9(11)7-5-6(10)3-4-8(7)15(2,12)13/h3-5H,1-2H3
InChIKeyVDCWPCPXPREOAC-UHFFFAOYSA-N
MW248.69 g/mol
LogP1.53
Rot. Bonds2

About methyl 5-chloro-2-methylsulfonylbenzoate

methyl 5-chloro-2-methylsulfonylbenzoate (PubChem CID 66877882) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is methyl 5-chloro-2-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methylsulfonylbenzoate
PubChem CID66877882
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Namemethyl 5-chloro-2-methylsulfonylbenzoate
SMILESCOC(=O)c1cc(Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C9H9ClO4S/c1-14-9(11)7-5-6(10)3-4-8(7)15(2,12)13/h3-5H,1-2H3
InChIKeyVDCWPCPXPREOAC-UHFFFAOYSA-N
XLogP1.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-2-methylsulfonylbenzoate
CID 82551225
methyl 5-chloro-2-(methanesulfonamido)benzoate
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methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
methyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-5-chlorobenzoate
CID 166042412
methyl 2,4-dichloro-5-methylsulfonylbenzoate
CID 10660602
4-chloro-2-methylsulfonylphenol
CID 130032505
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 4-chloro-2-(sulfamoylamino)benzoate
CID 112573367
methyl 5-chloro-2-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 122187079
methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate
CID 88743486
N-(5-chloro-2-methylsulfonylphenyl)acetamide
CID 67747671

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methylsulfonylbenzoate?
The IUPAC name of methyl 5-chloro-2-methylsulfonylbenzoate (CID 66877882) is methyl 5-chloro-2-methylsulfonylbenzoate.
What is the SMILES notation for methyl 5-chloro-2-methylsulfonylbenzoate?
The canonical SMILES for methyl 5-chloro-2-methylsulfonylbenzoate is COC(=O)c1cc(Cl)ccc1S(C)(=O)=O.
What is the InChIKey of methyl 5-chloro-2-methylsulfonylbenzoate?
The InChIKey is VDCWPCPXPREOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-14-9(11)7-5-6(10)3-4-8(7)15(2,12)13/h3-5H,1-2H3.
What are the key properties of methyl 5-chloro-2-methylsulfonylbenzoate?
methyl 5-chloro-2-methylsulfonylbenzoate has a molecular weight of 248.69 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-methylsulfonylbenzoate is sourced from PubChem (CID 66877882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).