propan-2-yl 2-thiophen-2-ylsulfonylacetate

C9H12O4S2 — CID 25215476

IUPACpropan-2-yl 2-thiophen-2-ylsulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1cccs1
InChIInChI=1S/C9H12O4S2/c1-7(2)13-8(10)6-15(11,12)9-4-3-5-14-9/h3-5,7H,6H2,1-2H3
InChIKeyLDFZRCBQBGWWNI-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.47
Rot. Bonds4

About propan-2-yl 2-thiophen-2-ylsulfonylacetate

propan-2-yl 2-thiophen-2-ylsulfonylacetate (PubChem CID 25215476) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is propan-2-yl 2-thiophen-2-ylsulfonylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-thiophen-2-ylsulfonylacetate
PubChem CID25215476
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Namepropan-2-yl 2-thiophen-2-ylsulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1cccs1
InChIInChI=1S/C9H12O4S2/c1-7(2)13-8(10)6-15(11,12)9-4-3-5-14-9/h3-5,7H,6H2,1-2H3
InChIKeyLDFZRCBQBGWWNI-UHFFFAOYSA-N
XLogP1.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-thiophen-2-ylsulfonylacetate?
The IUPAC name of propan-2-yl 2-thiophen-2-ylsulfonylacetate (CID 25215476) is propan-2-yl 2-thiophen-2-ylsulfonylacetate.
What is the SMILES notation for propan-2-yl 2-thiophen-2-ylsulfonylacetate?
The canonical SMILES for propan-2-yl 2-thiophen-2-ylsulfonylacetate is CC(C)OC(=O)CS(=O)(=O)c1cccs1.
What is the InChIKey of propan-2-yl 2-thiophen-2-ylsulfonylacetate?
The InChIKey is LDFZRCBQBGWWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-7(2)13-8(10)6-15(11,12)9-4-3-5-14-9/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-thiophen-2-ylsulfonylacetate?
propan-2-yl 2-thiophen-2-ylsulfonylacetate has a molecular weight of 248.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-thiophen-2-ylsulfonylacetate is sourced from PubChem (CID 25215476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).