ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate

C9H11ClO4S2 — CID 166081846

IUPACethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClO4S2/c1-4-14-9(11)7-8(16(10,12)13)5(2)6(3)15-7/h4H2,1-3H3
InChIKeyKYKKGGIFYWHASN-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.47
Rot. Bonds3

About ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate

ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate (PubChem CID 166081846) has the molecular formula C9H11ClO4S2 and a molecular weight of 282.77 g/mol. Its IUPAC name is ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate
PubChem CID166081846
Molecular FormulaC9H11ClO4S2
Molecular Weight282.77 g/mol
Exact Mass281.98
IUPAC Nameethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H11ClO4S2/c1-4-14-9(11)7-8(16(10,12)13)5(2)6(3)15-7/h4H2,1-3H3
InChIKeyKYKKGGIFYWHASN-UHFFFAOYSA-N
XLogP2.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chlorosulfonyl-4-ethylthiophene-2-carboxylate
CID 18434703
ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate
CID 140762611
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928
diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
CID 102379316
ethyl 3-chloro-2-chlorosulfonylbenzoate
CID 18434594
ethyl 3-amino-4-methylsulfonyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 103423283
2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid
CID 139663947
ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate
CID 602876
ethyl 2-chlorosulfonyl-3-methoxybenzoate
CID 18434753
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771
ethyl 4-ethyl-3-sulfamoylthiophene-2-carboxylate
CID 18434656
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
CID 71006183

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate (CID 166081846) is ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate is CCOC(=O)c1sc(C)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate?
The InChIKey is KYKKGGIFYWHASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO4S2/c1-4-14-9(11)7-8(16(10,12)13)5(2)6(3)15-7/h4H2,1-3H3.
What are the key properties of ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate?
ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate is sourced from PubChem (CID 166081846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).