methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate

C9H8ClNO5S2 — CID 146271151

IUPACmethyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SC(=O)NS(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO5S2/c1-16-8(12)6-4-2-3-5-7(6)17-9(13)11-18(10,14)15/h2-5H,1H3,(H,11,13)
InChIKeyZNUXZDLCCNWKLO-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.76
Rot. Bonds3

About methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate

methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate (PubChem CID 146271151) has the molecular formula C9H8ClNO5S2 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate
PubChem CID146271151
Molecular FormulaC9H8ClNO5S2
Molecular Weight309.75 g/mol
Exact Mass308.95
IUPAC Namemethyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate
SMILESCOC(=O)c1ccccc1SC(=O)NS(=O)(=O)Cl
InChIInChI=1S/C9H8ClNO5S2/c1-16-8(12)6-4-2-3-5-7(6)17-9(13)11-18(10,14)15/h2-5H,1H3,(H,11,13)
InChIKeyZNUXZDLCCNWKLO-UHFFFAOYSA-N
XLogP1.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 2-sulfanylbenzoate;sulfuryl dichloride
CID 87177187
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327
methyl 2-(3-formylphenyl)sulfanylbenzoate
CID 139661372
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
methyl 2-(2,4-diaminophenyl)sulfanylbenzoate
CID 5298639
methyl 2-(4-methylanilino)sulfanylbenzoate
CID 10038955

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate?
The IUPAC name of methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate (CID 146271151) is methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate?
The canonical SMILES for methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate is COC(=O)c1ccccc1SC(=O)NS(=O)(=O)Cl.
What is the InChIKey of methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate?
The InChIKey is ZNUXZDLCCNWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5S2/c1-16-8(12)6-4-2-3-5-7(6)17-9(13)11-18(10,14)15/h2-5H,1H3,(H,11,13).
What are the key properties of methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate?
methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate has a molecular weight of 309.75 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chlorosulfonylcarbamoylsulfanyl)benzoate is sourced from PubChem (CID 146271151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).