1-(benzenesulfonyl)propan-2-yl acetate

C11H14O4S — CID 538760

IUPAC1-(benzenesulfonyl)propan-2-yl acetate
SMILESCC(=O)OC(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9(15-10(2)12)8-16(13,14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyWBOSGCSVWAZBAO-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.41
Rot. Bonds4

About 1-(benzenesulfonyl)propan-2-yl acetate

1-(benzenesulfonyl)propan-2-yl acetate (PubChem CID 538760) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(benzenesulfonyl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(benzenesulfonyl)propan-2-yl acetate
PubChem CID538760
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name1-(benzenesulfonyl)propan-2-yl acetate
SMILESCC(=O)OC(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-9(15-10(2)12)8-16(13,14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyWBOSGCSVWAZBAO-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)propan-2-yl acetate?
The IUPAC name of 1-(benzenesulfonyl)propan-2-yl acetate (CID 538760) is 1-(benzenesulfonyl)propan-2-yl acetate.
What is the SMILES notation for 1-(benzenesulfonyl)propan-2-yl acetate?
The canonical SMILES for 1-(benzenesulfonyl)propan-2-yl acetate is CC(=O)OC(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)propan-2-yl acetate?
The InChIKey is WBOSGCSVWAZBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-9(15-10(2)12)8-16(13,14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)propan-2-yl acetate?
1-(benzenesulfonyl)propan-2-yl acetate has a molecular weight of 242.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)propan-2-yl acetate is sourced from PubChem (CID 538760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).