methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate

C7H7ClO4S2 — CID 172915706

IUPACmethyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Cl)csc1C
InChIInChI=1S/C7H7ClO4S2/c1-4-6(7(9)12-2)5(3-13-4)14(8,10)11/h3H,1-2H3
InChIKeyZVFSEDMRUWXPOS-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.77
Rot. Bonds2

About methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate

methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate (PubChem CID 172915706) has the molecular formula C7H7ClO4S2 and a molecular weight of 254.72 g/mol. Its IUPAC name is methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate
PubChem CID172915706
Molecular FormulaC7H7ClO4S2
Molecular Weight254.72 g/mol
Exact Mass253.95
IUPAC Namemethyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)Cl)csc1C
InChIInChI=1S/C7H7ClO4S2/c1-4-6(7(9)12-2)5(3-13-4)14(8,10)11/h3H,1-2H3
InChIKeyZVFSEDMRUWXPOS-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

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Related Compounds

methyl 3-chloro-4-chlorosulfonylthiophene-2-carboxylate
CID 166081388
methyl 4-amino-2-methylthiophene-3-carboxylate
CID 12710776
methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate
CID 16640276
methyl 2-methyl-4-phenylthiophene-3-carboxylate
CID 162514563
methyl 2-chloro-4-methylthiophene-3-carboxylate
CID 131063806
methyl 5-chlorosulfonylthiophene-3-carboxylate
CID 43414198
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2808347
2-methyl-4-sulfamoylthiophene-3-carboxylic acid
CID 159930645
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 83488420
methyl 3-chlorosulfonyl-4-methoxythiophene-2-carboxylate
CID 18434811

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate (CID 172915706) is methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate is COC(=O)c1c(S(=O)(=O)Cl)csc1C.
What is the InChIKey of methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate?
The InChIKey is ZVFSEDMRUWXPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4S2/c1-4-6(7(9)12-2)5(3-13-4)14(8,10)11/h3H,1-2H3.
What are the key properties of methyl 4-chlorosulfonyl-2-methylthiophene-3-carboxylate?
methyl 4-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 4-chlorosulfonyl-2-methylthiophene-3-carboxylate is sourced from PubChem (CID 172915706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).