methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate

C8H7NO4S2 — CID 4128981

IUPACmethyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(S(C)(=O)=O)s1
InChIInChI=1S/C8H7NO4S2/c1-13-7(10)6-3-5(4-9)8(14-6)15(2,11)12/h3H,1-2H3
InChIKeyKQCLVEHQPVBHMX-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.81
Rot. Bonds2

About methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate

methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate (PubChem CID 4128981) has the molecular formula C8H7NO4S2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate
PubChem CID4128981
Molecular FormulaC8H7NO4S2
Molecular Weight245.28 g/mol
Exact Mass244.98
IUPAC Namemethyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C#N)c(S(C)(=O)=O)s1
InChIInChI=1S/C8H7NO4S2/c1-13-7(10)6-3-5(4-9)8(14-6)15(2,11)12/h3H,1-2H3
InChIKeyKQCLVEHQPVBHMX-UHFFFAOYSA-N
XLogP0.81
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-(isopropylsulfonyl)-5-(methylsulfinyl)thiophene-2-carboxylate
CID 536451
Methyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
CID 18536976
3-Thiophenecarboxylic acid, 4-(isocyanatosulfonyl)-5-methyl-, methyl ester
CID 57957831
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
CID 816702
Methyl 4-cyano-5-methylsulfonyl-3-thiophen-2-ylthiophene-2-carboxylate
CID 2819409
Methyl 3-cyanothiophene-2-carboxylate
CID 2807578
Methyl 5-(chlorosulfonyl)-2-methylthiophene-3-carboxylate
CID 131317184
Methyl 2-methyl-5-sulfamoylthiophene-3-carboxylate
CID 132377020
Thiophene-2-carboxylic acid, 4-isopropylsulfonyl-5-methylsulfonyl-, methyl ester
CID 539480
Methyl 3-[(chlorosulfonyl)methyl]thiophene-2-carboxylate
CID 132398507
Ethyl 5-methylsulfonylthiophene-2-carboxylate
CID 58784241
Ethyl cyanothiolformate
CID 129719067

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate (CID 4128981) is methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate is COC(=O)c1cc(C#N)c(S(C)(=O)=O)s1.
What is the InChIKey of methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate?
The InChIKey is KQCLVEHQPVBHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S2/c1-13-7(10)6-3-5(4-9)8(14-6)15(2,11)12/h3H,1-2H3.
What are the key properties of methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate?
methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 4128981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).