methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate

C7H7ClO4S2 — CID 131317184

IUPACmethyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)sc1C
InChIInChI=1S/C7H7ClO4S2/c1-4-5(7(9)12-2)3-6(13-4)14(8,10)11/h3H,1-2H3
InChIKeyZGKOICVLGKINGF-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.77
Rot. Bonds2

About methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate

methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate (PubChem CID 131317184) has the molecular formula C7H7ClO4S2 and a molecular weight of 254.72 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate
PubChem CID131317184
Molecular FormulaC7H7ClO4S2
Molecular Weight254.72 g/mol
Exact Mass253.95
IUPAC Namemethyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)sc1C
InChIInChI=1S/C7H7ClO4S2/c1-4-5(7(9)12-2)3-6(13-4)14(8,10)11/h3H,1-2H3
InChIKeyZGKOICVLGKINGF-UHFFFAOYSA-N
XLogP1.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate (CID 131317184) is methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate is COC(=O)c1cc(S(=O)(=O)Cl)sc1C.
What is the InChIKey of methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate?
The InChIKey is ZGKOICVLGKINGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4S2/c1-4-5(7(9)12-2)3-6(13-4)14(8,10)11/h3H,1-2H3.
What are the key properties of methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate?
methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate has a molecular weight of 254.72 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-2-methylthiophene-3-carboxylate is sourced from PubChem (CID 131317184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).