ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate

C8H9ClO5S2 — CID 140762611

IUPACethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)sc(S(=O)(=O)Cl)c1O
InChIInChI=1S/C8H9ClO5S2/c1-3-14-7(11)5-4(2)15-8(6(5)10)16(9,12)13/h10H,3H2,1-2H3
InChIKeyFPFODMUNAXMNHM-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.87
Rot. Bonds3

About ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate

ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate (PubChem CID 140762611) has the molecular formula C8H9ClO5S2 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate
PubChem CID140762611
Molecular FormulaC8H9ClO5S2
Molecular Weight284.74 g/mol
Exact Mass283.96
IUPAC Nameethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)sc(S(=O)(=O)Cl)c1O
InChIInChI=1S/C8H9ClO5S2/c1-3-14-7(11)5-4(2)15-8(6(5)10)16(9,12)13/h10H,3H2,1-2H3
InChIKeyFPFODMUNAXMNHM-UHFFFAOYSA-N
XLogP1.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate (CID 140762611) is ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate is CCOC(=O)c1c(C)sc(S(=O)(=O)Cl)c1O.
What is the InChIKey of ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate?
The InChIKey is FPFODMUNAXMNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO5S2/c1-3-14-7(11)5-4(2)15-8(6(5)10)16(9,12)13/h10H,3H2,1-2H3.
What are the key properties of ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate?
ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate has a molecular weight of 284.74 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chlorosulfonyl-4-hydroxy-2-methylthiophene-3-carboxylate is sourced from PubChem (CID 140762611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).