2-(benzenesulfonyl)heptan-3-yl acetate

C15H22O4S — CID 12776942

IUPAC2-(benzenesulfonyl)heptan-3-yl acetate
SMILESCCCCC(OC(C)=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O4S/c1-4-5-11-15(19-13(3)16)12(2)20(17,18)14-9-7-6-8-10-14/h6-10,12,15H,4-5,11H2,1-3H3
InChIKeySSDRJANBLHWNKB-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.97
Rot. Bonds7

About 2-(benzenesulfonyl)heptan-3-yl acetate

2-(benzenesulfonyl)heptan-3-yl acetate (PubChem CID 12776942) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 2-(benzenesulfonyl)heptan-3-yl acetate.

Molecular Properties

Compound Name2-(benzenesulfonyl)heptan-3-yl acetate
PubChem CID12776942
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name2-(benzenesulfonyl)heptan-3-yl acetate
SMILESCCCCC(OC(C)=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O4S/c1-4-5-11-15(19-13(3)16)12(2)20(17,18)14-9-7-6-8-10-14/h6-10,12,15H,4-5,11H2,1-3H3
InChIKeySSDRJANBLHWNKB-UHFFFAOYSA-N
XLogP2.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(benzenesulfonyl)heptan-3-yl acetate 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 2-(benzenesulfonyl)heptan-3-yl acetate?
The IUPAC name of 2-(benzenesulfonyl)heptan-3-yl acetate (CID 12776942) is 2-(benzenesulfonyl)heptan-3-yl acetate.
What is the SMILES notation for 2-(benzenesulfonyl)heptan-3-yl acetate?
The canonical SMILES for 2-(benzenesulfonyl)heptan-3-yl acetate is CCCCC(OC(C)=O)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)heptan-3-yl acetate?
The InChIKey is SSDRJANBLHWNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-4-5-11-15(19-13(3)16)12(2)20(17,18)14-9-7-6-8-10-14/h6-10,12,15H,4-5,11H2,1-3H3.
What are the key properties of 2-(benzenesulfonyl)heptan-3-yl acetate?
2-(benzenesulfonyl)heptan-3-yl acetate has a molecular weight of 298.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)heptan-3-yl acetate is sourced from PubChem (CID 12776942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).