[5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene

C19H22O3S2 — CID 13215980

IUPAC[5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene
SMILESC=C(CCSc1ccccc1)CC(OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O3S2/c1-16(13-14-23-17-9-5-3-6-10-17)15-19(22-2)24(20,21)18-11-7-4-8-12-18/h3-12,19H,1,13-15H2,2H3
InChIKeyWEJHJHHVVLUZFA-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.56
Rot. Bonds9

About [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene

[5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene (PubChem CID 13215980) has the molecular formula C19H22O3S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene
PubChem CID13215980
Molecular FormulaC19H22O3S2
Molecular Weight362.52 g/mol
Exact Mass362.10
IUPAC Name[5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene
SMILESC=C(CCSc1ccccc1)CC(OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22O3S2/c1-16(13-14-23-17-9-5-3-6-10-17)15-19(22-2)24(20,21)18-11-7-4-8-12-18/h3-12,19H,1,13-15H2,2H3
InChIKeyWEJHJHHVVLUZFA-UHFFFAOYSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene 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

1,1'-(2-Butene-1,2-diyldisulfonyl)dibenzene
CID 886377
4-(Benzenesulfonyl)but-2-enylsulfonylbenzene
CID 228202
((1-(Phenylsulfonyl)butyl)sulfonyl)benzene
CID 363330
2-Ethoxyethylsulfonylbenzene
CID 44377531
[3-(Benzenesulfonyl)-4-methylsulfonyloxybutyl] methanesulfonate
CID 282525
2-Octoxyethylsulfonylbenzene
CID 44377556
2-(Benzenesulfonyl)oxane
CID 3707989
Geranylphenylsulfone
CID 9795649
(((2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)sulfonyl)benzene
CID 10958949
[(2Z)-3,7-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 12551972
Phenyl 3,7-dimethyl-2,6-octadienyl sulfone
CID 53935996
(3,7,11-Trimethyldodeca-2,6,10-triene-1-sulfonyl)benzene
CID 54078632

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene?
The IUPAC name of [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene (CID 13215980) is [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene.
What is the SMILES notation for [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene?
The canonical SMILES for [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene is C=C(CCSc1ccccc1)CC(OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene?
The InChIKey is WEJHJHHVVLUZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S2/c1-16(13-14-23-17-9-5-3-6-10-17)15-19(22-2)24(20,21)18-11-7-4-8-12-18/h3-12,19H,1,13-15H2,2H3.
What are the key properties of [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene?
[5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene has a molecular weight of 362.52 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5-methoxy-3-methylidenepentyl]sulfanylbenzene is sourced from PubChem (CID 13215980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).