methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate

C9H9ClO4S2 — CID 86075086

IUPACmethyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)ccc1SC
InChIInChI=1S/C9H9ClO4S2/c1-14-9(11)7-5-6(16(10,12)13)3-4-8(7)15-2/h3-5H,1-2H3
InChIKeyBLVXBKBHGZJJLE-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.12
Rot. Bonds3

About methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate

methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate (PubChem CID 86075086) has the molecular formula C9H9ClO4S2 and a molecular weight of 280.75 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
PubChem CID86075086
Molecular FormulaC9H9ClO4S2
Molecular Weight280.75 g/mol
Exact Mass279.96
IUPAC Namemethyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)ccc1SC
InChIInChI=1S/C9H9ClO4S2/c1-14-9(11)7-5-6(16(10,12)13)3-4-8(7)15-2/h3-5H,1-2H3
InChIKeyBLVXBKBHGZJJLE-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-chlorosulfonyl-2-methoxybenzoate
CID 43436733
methyl 4-chlorosulfonyl-2-methylbenzoate
CID 54594899
methyl 4-chlorosulfonyl-2-formylbenzoate
CID 145116648
methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
CID 89176261
methyl 4-chlorosulfonyl-2-cyanobenzoate
CID 86630783
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 3-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 106751284
methyl 5-(2-methoxy-2-oxoethyl)-2-methylsulfanylbenzoate
CID 91881360
4-methylsulfanyl-3-(propanoylamino)benzenesulfonyl chloride
CID 100587610
methyl 5-chlorosulfonyl-2-hydroxy-3-methylbenzoate
CID 87968213
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
3-acetyl-4-methoxybenzenesulfonyl chloride
CID 15579448

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate?
The IUPAC name of methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate (CID 86075086) is methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate?
The canonical SMILES for methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate is COC(=O)c1cc(S(=O)(=O)Cl)ccc1SC.
What is the InChIKey of methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate?
The InChIKey is BLVXBKBHGZJJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S2/c1-14-9(11)7-5-6(16(10,12)13)3-4-8(7)15-2/h3-5H,1-2H3.
What are the key properties of methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate?
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate has a molecular weight of 280.75 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate is sourced from PubChem (CID 86075086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).