tert-butyl 3-thiophen-2-ylsulfonylpropanoate

C11H16O4S2 — CID 116662446

IUPACtert-butyl 3-thiophen-2-ylsulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)c1cccs1
InChIInChI=1S/C11H16O4S2/c1-11(2,3)15-9(12)6-8-17(13,14)10-5-4-7-16-10/h4-5,7H,6,8H2,1-3H3
InChIKeyXVIWQTSWIKYXNS-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl 3-thiophen-2-ylsulfonylpropanoate

tert-butyl 3-thiophen-2-ylsulfonylpropanoate (PubChem CID 116662446) has the molecular formula C11H16O4S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 3-thiophen-2-ylsulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-thiophen-2-ylsulfonylpropanoate
PubChem CID116662446
Molecular FormulaC11H16O4S2
Molecular Weight276.38 g/mol
Exact Mass276.05
IUPAC Nametert-butyl 3-thiophen-2-ylsulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)c1cccs1
InChIInChI=1S/C11H16O4S2/c1-11(2,3)15-9(12)6-8-17(13,14)10-5-4-7-16-10/h4-5,7H,6,8H2,1-3H3
InChIKeyXVIWQTSWIKYXNS-UHFFFAOYSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(4-fluorothiophen-2-yl)sulfonylpropanoate
CID 156531248
Methyl 3-(5-fluorothiophen-3-yl)sulfonylpropanoate
CID 156791450
Methyl 3-thiophen-2-ylsulfonylpropanoate
CID 4351981
3-Thiophen-2-ylsulfonylpropanoic acid
CID 24263759
Tert-butyl 2-thiophen-3-ylsulfonylacetate
CID 134968742
Ethyl 2-(2-thienylsulfonyl)acetate
CID 10998940
2-Thiophen-2-ylsulfonylpropanoic acid
CID 18416792
3-Thiophen-2-ylsulfonylbutanoic acid
CID 24264204
Propan-2-yl 2-thiophen-2-ylsulfonylacetate
CID 25215476
2-(Thiophene-2-sulfonyl)propionic acid ethyl ester
CID 54394937
Tert-butyl 2-thiophen-2-ylsulfonylacetate
CID 60102788
Tert-butyl 2-(5-bromothiophen-2-yl)sulfonylacetate
CID 60102816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-thiophen-2-ylsulfonylpropanoate?
The IUPAC name of tert-butyl 3-thiophen-2-ylsulfonylpropanoate (CID 116662446) is tert-butyl 3-thiophen-2-ylsulfonylpropanoate.
What is the SMILES notation for tert-butyl 3-thiophen-2-ylsulfonylpropanoate?
The canonical SMILES for tert-butyl 3-thiophen-2-ylsulfonylpropanoate is CC(C)(C)OC(=O)CCS(=O)(=O)c1cccs1.
What is the InChIKey of tert-butyl 3-thiophen-2-ylsulfonylpropanoate?
The InChIKey is XVIWQTSWIKYXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S2/c1-11(2,3)15-9(12)6-8-17(13,14)10-5-4-7-16-10/h4-5,7H,6,8H2,1-3H3.
What are the key properties of tert-butyl 3-thiophen-2-ylsulfonylpropanoate?
tert-butyl 3-thiophen-2-ylsulfonylpropanoate has a molecular weight of 276.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-thiophen-2-ylsulfonylpropanoate is sourced from PubChem (CID 116662446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).