tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate

C24H34O9S4 — CID 158181503

IUPACtert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2cccs2)CCOCC1.CC(C)(C)OC(=O)CS(=O)(=O)c1cccs1
InChIInChI=1S/C14H20O5S2.C10H14O4S2/c1-13(2,3)19-12(15)14(6-8-18-9-7-14)21(16,17)11-5-4-10-20-11;1-10(2,3)14-8(11)7-16(12,13)9-5-4-6-15-9/h4-5,10H,6-9H2,1-3H3;4-6H,7H2,1-3H3
InChIKeyFYQOVHOKEPXTCQ-UHFFFAOYSA-N
MW594.80 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate

tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate (PubChem CID 158181503) has the molecular formula C24H34O9S4 and a molecular weight of 594.80 g/mol. Its IUPAC name is tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate
PubChem CID158181503
Molecular FormulaC24H34O9S4
Molecular Weight594.80 g/mol
Exact Mass594.11
IUPAC Nametert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2cccs2)CCOCC1.CC(C)(C)OC(=O)CS(=O)(=O)c1cccs1
InChIInChI=1S/C14H20O5S2.C10H14O4S2/c1-13(2,3)19-12(15)14(6-8-18-9-7-14)21(16,17)11-5-4-10-20-11;1-10(2,3)14-8(11)7-16(12,13)9-5-4-6-15-9/h4-5,10H,6-9H2,1-3H3;4-6H,7H2,1-3H3
InChIKeyFYQOVHOKEPXTCQ-UHFFFAOYSA-N
XLogP4.28
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate (CID 158181503) is tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2cccs2)CCOCC1.CC(C)(C)OC(=O)CS(=O)(=O)c1cccs1.
What is the InChIKey of tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate?
The InChIKey is FYQOVHOKEPXTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S2.C10H14O4S2/c1-13(2,3)19-12(15)14(6-8-18-9-7-14)21(16,17)11-5-4-10-20-11;1-10(2,3)14-8(11)7-16(12,13)9-5-4-6-15-9/h4-5,10H,6-9H2,1-3H3;4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate?
tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate has a molecular weight of 594.80 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-thiophen-2-ylsulfonylacetate;tert-butyl 4-thiophen-2-ylsulfonyloxane-4-carboxylate is sourced from PubChem (CID 158181503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).