2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine

C12H14O4S — CID 11482209

IUPAC2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine
SMILESO=S(=O)(CC1OCC=CCO1)c1ccccc1
InChIInChI=1S/C12H14O4S/c13-17(14,11-6-2-1-3-7-11)10-12-15-8-4-5-9-16-12/h1-7,12H,8-10H2
InChIKeyYGHLDUVQHXTDGS-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.39
Rot. Bonds3

About 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine

2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine (PubChem CID 11482209) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine
PubChem CID11482209
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine
SMILESO=S(=O)(CC1OCC=CCO1)c1ccccc1
InChIInChI=1S/C12H14O4S/c13-17(14,11-6-2-1-3-7-11)10-12-15-8-4-5-9-16-12/h1-7,12H,8-10H2
InChIKeyYGHLDUVQHXTDGS-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine with MolForge

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

Launch Full Analysis

Related Compounds

2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,3-dioxolane
CID 14593286
2-Prop-2-enoxyprop-2-enylsulfonylbenzene
CID 12808968
1,3-Dioxolane, 2-[2-(phenylsulfonyl)ethyl]-
CID 11096791
(1-Fluoro-2,2-dimethoxyethyl)sulfonylbenzene
CID 14929164
[(Z)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 14043451
(3-Fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene
CID 54522101
[(E)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 68112744
3,3,3-Triethoxypropylsulfonylbenzene
CID 2733117

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine (CID 11482209) is 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine is O=S(=O)(CC1OCC=CCO1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine?
The InChIKey is YGHLDUVQHXTDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-17(14,11-6-2-1-3-7-11)10-12-15-8-4-5-9-16-12/h1-7,12H,8-10H2.
What are the key properties of 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine?
2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine has a molecular weight of 254.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 11482209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).