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

C14H16ClNO8S4 — CID 158539883

IUPACmethyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(S(=O)(=O)Cl)s1.COC(=O)c1cc(C)c(S(N)(=O)=O)s1
InChIInChI=1S/C7H7ClO4S2.C7H9NO4S2/c2*1-4-3-5(6(9)12-2)13-7(4)14(8,10)11/h3H,1-2H3;3H,1-2H3,(H2,8,10,11)
InChIKeyHOJUGCHBOMQGPT-UHFFFAOYSA-N
MW490.00 g/mol
LogP2.26
Rot. Bonds4

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

methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate (PubChem CID 158539883) has the molecular formula C14H16ClNO8S4 and a molecular weight of 490.00 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate
PubChem CID158539883
Molecular FormulaC14H16ClNO8S4
Molecular Weight490.00 g/mol
Exact Mass488.94
IUPAC Namemethyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(S(=O)(=O)Cl)s1.COC(=O)c1cc(C)c(S(N)(=O)=O)s1
InChIInChI=1S/C7H7ClO4S2.C7H9NO4S2/c2*1-4-3-5(6(9)12-2)13-7(4)14(8,10)11/h3H,1-2H3;3H,1-2H3,(H2,8,10,11)
InChIKeyHOJUGCHBOMQGPT-UHFFFAOYSA-N
XLogP2.26
TPSA146.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate?
The IUPAC name of methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate (CID 158539883) is methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate is COC(=O)c1cc(C)c(S(=O)(=O)Cl)s1.COC(=O)c1cc(C)c(S(N)(=O)=O)s1.
What is the InChIKey of methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate?
The InChIKey is HOJUGCHBOMQGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4S2.C7H9NO4S2/c2*1-4-3-5(6(9)12-2)13-7(4)14(8,10)11/h3H,1-2H3;3H,1-2H3,(H2,8,10,11).
What are the key properties of methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate?
methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate has a molecular weight of 490.00 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-4-methylthiophene-2-carboxylate;methyl 4-methyl-5-sulfamoylthiophene-2-carboxylate is sourced from PubChem (CID 158539883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).