2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate

C11H15ClO5S2 — CID 106450848

IUPAC2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate
SMILESCC(C)COCCOC(=O)c1csc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H15ClO5S2/c1-8(2)6-16-3-4-17-11(13)9-5-10(18-7-9)19(12,14)15/h5,7-8H,3-4,6H2,1-2H3
InChIKeyBUEOKGNLWQWLFV-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.51
Rot. Bonds7

About 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate

2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate (PubChem CID 106450848) has the molecular formula C11H15ClO5S2 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate
PubChem CID106450848
Molecular FormulaC11H15ClO5S2
Molecular Weight326.82 g/mol
Exact Mass326.00
IUPAC Name2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate
SMILESCC(C)COCCOC(=O)c1csc(S(=O)(=O)Cl)c1
InChIInChI=1S/C11H15ClO5S2/c1-8(2)6-16-3-4-17-11(13)9-5-10(18-7-9)19(12,14)15/h5,7-8H,3-4,6H2,1-2H3
InChIKeyBUEOKGNLWQWLFV-UHFFFAOYSA-N
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methylpentyl 5-chlorosulfonylthiophene-3-carboxylate
CID 103286114
methyl 5-chlorosulfonylthiophene-3-carboxylate
CID 43414198
2-propan-2-yloxyethyl 5-sulfamoylthiophene-3-carboxylate
CID 60721282
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
2-(2-methylpropoxy)ethyl 3,5-dipropylbenzoate
CID 140616375
4-(2-propan-2-yloxyethylcarbamoyl)thiophene-2-sulfonyl chloride
CID 104766562
2-(2-methylpropoxy)ethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 106450858
4-methylpentan-2-yl 5-sulfamoylthiophene-3-carboxylate
CID 65382673
2-(2-methylpropoxy)ethyl 3,5-dibutylbenzoate
CID 140608595
4-(2-methoxypropylcarbamoyl)thiophene-2-sulfonyl chloride
CID 102701127

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate?
The IUPAC name of 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate (CID 106450848) is 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate.
What is the SMILES notation for 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate?
The canonical SMILES for 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate is CC(C)COCCOC(=O)c1csc(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate?
The InChIKey is BUEOKGNLWQWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO5S2/c1-8(2)6-16-3-4-17-11(13)9-5-10(18-7-9)19(12,14)15/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate?
2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)ethyl 5-chlorosulfonylthiophene-3-carboxylate is sourced from PubChem (CID 106450848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).