methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate

C6H4Cl2O4S2 — CID 166081388

IUPACmethyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C6H4Cl2O4S2/c1-12-6(9)5-4(7)3(2-13-5)14(8,10)11/h2H,1H3
InChIKeyCAYAKHXUGOVSGJ-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.12
Rot. Bonds2

About methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate

methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate (PubChem CID 166081388) has the molecular formula C6H4Cl2O4S2 and a molecular weight of 275.13 g/mol. Its IUPAC name is methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate
PubChem CID166081388
Molecular FormulaC6H4Cl2O4S2
Molecular Weight275.13 g/mol
Exact Mass273.89
IUPAC Namemethyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C6H4Cl2O4S2/c1-12-6(9)5-4(7)3(2-13-5)14(8,10)11/h2H,1H3
InChIKeyCAYAKHXUGOVSGJ-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate (CID 166081388) is methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate is COC(=O)c1scc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate?
The InChIKey is CAYAKHXUGOVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O4S2/c1-12-6(9)5-4(7)3(2-13-5)14(8,10)11/h2H,1H3.
What are the key properties of methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate?
methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate has a molecular weight of 275.13 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate is sourced from PubChem (CID 166081388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).