methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate

C11H13ClO4S — CID 86672795

IUPACmethyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(CCS(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C11H13ClO4S/c1-8-7-10(11(13)16-2)4-3-9(8)5-6-17(12,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyWOTSBQSTGMGAKH-UHFFFAOYSA-N
MW276.74 g/mol
LogP1.89
Rot. Bonds4

About methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate

methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate (PubChem CID 86672795) has the molecular formula C11H13ClO4S and a molecular weight of 276.74 g/mol. Its IUPAC name is methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
PubChem CID86672795
Molecular FormulaC11H13ClO4S
Molecular Weight276.74 g/mol
Exact Mass276.02
IUPAC Namemethyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(CCS(=O)(=O)Cl)c(C)c1
InChIInChI=1S/C11H13ClO4S/c1-8-7-10(11(13)16-2)4-3-9(8)5-6-17(12,14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyWOTSBQSTGMGAKH-UHFFFAOYSA-N
XLogP1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
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CID 145380615
4-O-methyl 1-O-sulfo 2-methylbenzene-1,4-dicarboxylate
CID 22605100
methyl 4-[2-[2-methyl-4-(methylamino)phenyl]ethyl]benzoate
CID 118892450
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
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CID 59212520
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate (CID 86672795) is methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate is COC(=O)c1ccc(CCS(=O)(=O)Cl)c(C)c1.
What is the InChIKey of methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate?
The InChIKey is WOTSBQSTGMGAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S/c1-8-7-10(11(13)16-2)4-3-9(8)5-6-17(12,14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate?
methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate has a molecular weight of 276.74 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate is sourced from PubChem (CID 86672795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).