methyl 5-chlorosulfonyl-2,4-dimethylbenzoate

C10H11ClO4S — CID 43436743

IUPACmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C
InChIInChI=1S/C10H11ClO4S/c1-6-4-7(2)9(16(11,13)14)5-8(6)10(12)15-3/h4-5H,1-3H3
InChIKeyDNVAKNSXBRGNNB-UHFFFAOYSA-N
MW262.71 g/mol
LogP2.02
Rot. Bonds2

About methyl 5-chlorosulfonyl-2,4-dimethylbenzoate

methyl 5-chlorosulfonyl-2,4-dimethylbenzoate (PubChem CID 43436743) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
PubChem CID43436743
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Namemethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C
InChIInChI=1S/C10H11ClO4S/c1-6-4-7(2)9(16(11,13)14)5-8(6)10(12)15-3/h4-5H,1-3H3
InChIKeyDNVAKNSXBRGNNB-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

5-(2-methoxyethylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368514
methyl 2-chlorosulfonyl-4-fluoro-5-methylbenzoate
CID 104668063
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
2,4-dimethyl-5-[(1-methylcyclopentyl)carbamoyl]benzenesulfonyl chloride
CID 65397672
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
5-(1-ethoxypropan-2-ylcarbamoyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65396599
2,4-dimethyl-5-(piperidine-1-carbonyl)benzenesulfonyl chloride
CID 65366845
5-(azepane-1-carbonyl)-2,4-dimethylbenzenesulfonyl chloride
CID 65368273
methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
CID 87968213

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-2,4-dimethylbenzoate?
The IUPAC name of methyl 5-chlorosulfonyl-2,4-dimethylbenzoate (CID 43436743) is methyl 5-chlorosulfonyl-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2,4-dimethylbenzoate?
The canonical SMILES for methyl 5-chlorosulfonyl-2,4-dimethylbenzoate is COC(=O)c1cc(S(=O)(=O)Cl)c(C)cc1C.
What is the InChIKey of methyl 5-chlorosulfonyl-2,4-dimethylbenzoate?
The InChIKey is DNVAKNSXBRGNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-6-4-7(2)9(16(11,13)14)5-8(6)10(12)15-3/h4-5H,1-3H3.
What are the key properties of methyl 5-chlorosulfonyl-2,4-dimethylbenzoate?
methyl 5-chlorosulfonyl-2,4-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-2,4-dimethylbenzoate is sourced from PubChem (CID 43436743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).