methyl 5-chlorosulfonyl-2,3-dimethylbenzoate

C10H11ClO4S — CID 43436740

IUPACmethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C
InChIInChI=1S/C10H11ClO4S/c1-6-4-8(16(11,13)14)5-9(7(6)2)10(12)15-3/h4-5H,1-3H3
InChIKeyPXINNBHXULQMAY-UHFFFAOYSA-N
MW262.71 g/mol
LogP2.02
Rot. Bonds2

About methyl 5-chlorosulfonyl-2,3-dimethylbenzoate

methyl 5-chlorosulfonyl-2,3-dimethylbenzoate (PubChem CID 43436740) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
PubChem CID43436740
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Namemethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C
InChIInChI=1S/C10H11ClO4S/c1-6-4-8(16(11,13)14)5-9(7(6)2)10(12)15-3/h4-5H,1-3H3
InChIKeyPXINNBHXULQMAY-UHFFFAOYSA-N
XLogP2.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
CID 87968213
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
3-methylbutyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65398507
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
2-propoxyethyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65375891
methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 106751284
3,4-dimethyl-5-(2-methylpropylcarbamoyl)benzenesulfonyl chloride
CID 65368199
3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
CID 65370161
methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-chlorosulfonyl-2,3-dimethylbenzoate (CID 43436740) is methyl 5-chlorosulfonyl-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-chlorosulfonyl-2,3-dimethylbenzoate is COC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1C.
What is the InChIKey of methyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The InChIKey is PXINNBHXULQMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-6-4-8(16(11,13)14)5-9(7(6)2)10(12)15-3/h4-5H,1-3H3.
What are the key properties of methyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate has a molecular weight of 262.71 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-2,3-dimethylbenzoate is sourced from PubChem (CID 43436740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).