3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile

C14H15NO3S — CID 15437500

IUPAC3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile
SMILESC=CC1OCCCC1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15NO3S/c1-2-13-14(11-15,9-6-10-18-13)19(16,17)12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-10H2
InChIKeyKDDVPHMEFWHBCB-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.09
Rot. Bonds3

About 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile

3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile (PubChem CID 15437500) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile
PubChem CID15437500
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile
SMILESC=CC1OCCCC1(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15NO3S/c1-2-13-14(11-15,9-6-10-18-13)19(16,17)12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-10H2
InChIKeyKDDVPHMEFWHBCB-UHFFFAOYSA-N
XLogP2.09
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 65142137
4-ethyl-4-(3-(trifluoromethyl)-phenyl-sulfonyl)tetrahydro-2H-pyran-2-carbonitrile
CID 118434249
4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carbonitrile
CID 118434458
[(3S,6S)-6-ethyl-3-methoxycyclohexen-1-yl]sulfonylbenzene
CID 10356327
2-(Benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile
CID 10332399
4-(4-Fluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519312
4-(2-Fluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519340
4-(2,4-Difluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519434
4-(2,5-Difluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519440
4-(3,4-Difluorophenyl)sulfonyloxane-4-carbonitrile
CID 43519446
2-(4-Fluorophenyl)sulfonyl-7-oxaspiro[3.5]nonane-2-carbonitrile
CID 65006456
2-(2-Fluorophenyl)sulfonyl-7-oxaspiro[3.5]nonane-2-carbonitrile
CID 65006506

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile?
The IUPAC name of 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile (CID 15437500) is 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile.
What is the SMILES notation for 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile?
The canonical SMILES for 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile is C=CC1OCCCC1(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile?
The InChIKey is KDDVPHMEFWHBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-2-13-14(11-15,9-6-10-18-13)19(16,17)12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-10H2.
What are the key properties of 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile?
3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile has a molecular weight of 277.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2-ethenyloxane-3-carbonitrile is sourced from PubChem (CID 15437500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).