tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate

C13H20O5S2 — CID 10041695

IUPACtert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCCOS(C)(=O)=O)s1
InChIInChI=1S/C13H20O5S2/c1-13(2,3)18-12(14)11-8-7-10(19-11)6-5-9-17-20(4,15)16/h7-8H,5-6,9H2,1-4H3
InChIKeyQBOKSIUURJXBJR-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate

tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate (PubChem CID 10041695) has the molecular formula C13H20O5S2 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate
PubChem CID10041695
Molecular FormulaC13H20O5S2
Molecular Weight320.43 g/mol
Exact Mass320.08
IUPAC Nametert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCCOS(C)(=O)=O)s1
InChIInChI=1S/C13H20O5S2/c1-13(2,3)18-12(14)11-8-7-10(19-11)6-5-9-17-20(4,15)16/h7-8H,5-6,9H2,1-4H3
InChIKeyQBOKSIUURJXBJR-UHFFFAOYSA-N
XLogP2.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
Methyl 5-acetylthiophene-2-carboxylate
CID 13156400
2-Thiophenecarboxylic acid, dodecyl ester
CID 573797
Tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
Ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate
CID 2820386
Butyl 5-methylthiophene-2-carboxylate
CID 268909
2-Thiophenecarboxylic acid, undec-10-enyl ester
CID 573726
Ethyl 5-methyl-2-thiophenecarboxylate
CID 11019293
Methyl 5-ethylthiophene-2-carboxylate
CID 13356127
2,5-Diethyl 2,5-thiophenedicarboxylate
CID 14993195
Hexyl 2-thiophenecarboxylate
CID 574113
Octyl thiophene-2-carboxylate
CID 574116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate (CID 10041695) is tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(CCCOS(C)(=O)=O)s1.
What is the InChIKey of tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate?
The InChIKey is QBOKSIUURJXBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S2/c1-13(2,3)18-12(14)11-8-7-10(19-11)6-5-9-17-20(4,15)16/h7-8H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate?
tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methylsulfonyloxypropyl)thiophene-2-carboxylate is sourced from PubChem (CID 10041695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).