methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate

C7H7ClO4S2 — CID 84708334

IUPACmethyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(C)s1
InChIInChI=1S/C7H7ClO4S2/c1-4-6(14(8,10)11)3-5(13-4)7(9)12-2/h3H,1-2H3
InChIKeyQVOZELKMBWWEJV-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.77
Rot. Bonds2

About methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate

methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate (PubChem CID 84708334) has the molecular formula C7H7ClO4S2 and a molecular weight of 254.72 g/mol. Its IUPAC name is methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
PubChem CID84708334
Molecular FormulaC7H7ClO4S2
Molecular Weight254.72 g/mol
Exact Mass253.95
IUPAC Namemethyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)Cl)c(C)s1
InChIInChI=1S/C7H7ClO4S2/c1-4-6(14(8,10)11)3-5(13-4)7(9)12-2/h3H,1-2H3
InChIKeyQVOZELKMBWWEJV-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 4-chlorosulfonyl-5-methylthiophene-2-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 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate (CID 84708334) is methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)Cl)c(C)s1.
What is the InChIKey of methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
The InChIKey is QVOZELKMBWWEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4S2/c1-4-6(14(8,10)11)3-5(13-4)7(9)12-2/h3H,1-2H3.
What are the key properties of methyl 4-chlorosulfonyl-5-methylthiophene-2-carboxylate?
methyl 4-chlorosulfonyl-5-methylthiophene-2-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 4-chlorosulfonyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 84708334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).