methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate

C9H9ClO4S2 — CID 89176261

IUPACmethyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
SMILESCOC(=O)c1ccc(SC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H9ClO4S2/c1-14-9(11)6-3-4-7(15-2)8(5-6)16(10,12)13/h3-5H,1-2H3
InChIKeyILSULNOUUOOHKS-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.12
Rot. Bonds3

About methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate

methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate (PubChem CID 89176261) has the molecular formula C9H9ClO4S2 and a molecular weight of 280.75 g/mol. Its IUPAC name is methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
PubChem CID89176261
Molecular FormulaC9H9ClO4S2
Molecular Weight280.75 g/mol
Exact Mass279.96
IUPAC Namemethyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
SMILESCOC(=O)c1ccc(SC)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H9ClO4S2/c1-14-9(11)6-3-4-7(15-2)8(5-6)16(10,12)13/h3-5H,1-2H3
InChIKeyILSULNOUUOOHKS-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

3-chlorosulfonyl-4-methylsulfanylbenzoyl chloride
CID 88849014
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 5-chlorosulfonyl-2-methylsulfanylbenzoate
CID 86075086
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid
CID 118965973
methyl 4-ethenyl-3-methylsulfanylbenzoate
CID 163300966
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
CID 117487143
chlorosulfonyl 3-chlorosulfonyl-4-fluorobenzoate
CID 90980810
1-methoxypropan-2-yl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65374161

Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate?
The IUPAC name of methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate (CID 89176261) is methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate.
What is the SMILES notation for methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate?
The canonical SMILES for methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate is COC(=O)c1ccc(SC)c(S(=O)(=O)Cl)c1.
What is the InChIKey of methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate?
The InChIKey is ILSULNOUUOOHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S2/c1-14-9(11)6-3-4-7(15-2)8(5-6)16(10,12)13/h3-5H,1-2H3.
What are the key properties of methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate?
methyl 3-chlorosulfonyl-4-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 3-chlorosulfonyl-4-methylsulfanylbenzoate is sourced from PubChem (CID 89176261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).