(4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane

C12H16O4S — CID 138968548

IUPAC(4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane
SMILESO=S(=O)(CC[C@@H]1CCOCO1)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-17(14,12-4-2-1-3-5-12)9-7-11-6-8-15-10-16-11/h1-5,11H,6-10H2/t11-/m0/s1
InChIKeyXKVNSXIPUUTDRM-NSHDSACASA-N
MW256.32 g/mol
LogP1.61
Rot. Bonds4

About (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane

(4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane (PubChem CID 138968548) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane
PubChem CID138968548
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane
SMILESO=S(=O)(CC[C@@H]1CCOCO1)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-17(14,12-4-2-1-3-5-12)9-7-11-6-8-15-10-16-11/h1-5,11H,6-10H2/t11-/m0/s1
InChIKeyXKVNSXIPUUTDRM-NSHDSACASA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane 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)-3-propyloxirane
CID 14532897
2-[2-(Benzenesulfonyl)-2-fluoroethyl]-1,4-dioxane
CID 14593287
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
[(E)-2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethenyl]sulfonylbenzene
CID 11369195
6-[3-(benzenesulfonyl)propyl]-3,4-dihydro-2H-pyran
CID 14660265
5-(benzenesulfonyl)-2-ethoxy-6-methyl-3,4-dihydro-2H-pyran
CID 14913023
2-(Benzenesulfonyl)oxane
CID 3707989
2-(Benzenesulfonyl)heptan-3-yl methanesulfonate
CID 88843487
(1-Fluoro-2,2-dimethoxyethyl)sulfonylbenzene
CID 14929164
2-(1-Phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
CID 18350153

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane?
The IUPAC name of (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane (CID 138968548) is (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane.
What is the SMILES notation for (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane?
The canonical SMILES for (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane is O=S(=O)(CC[C@@H]1CCOCO1)c1ccccc1.
What is the InChIKey of (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane?
The InChIKey is XKVNSXIPUUTDRM-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O4S/c13-17(14,12-4-2-1-3-5-12)9-7-11-6-8-15-10-16-11/h1-5,11H,6-10H2/t11-/m0/s1.
What are the key properties of (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane?
(4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane has a molecular weight of 256.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(benzenesulfonyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 138968548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).