2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

C14H16O2S — CID 142836860

IUPAC2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2CC23CC=CC3)cc1
InChIInChI=1S/C14H16O2S/c1-17(15,16)12-6-4-11(5-7-12)13-10-14(13)8-2-3-9-14/h2-7,13H,8-10H2,1H3
InChIKeyKILQBZGVAGMSPH-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.91
Rot. Bonds2

About 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene

2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (PubChem CID 142836860) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
PubChem CID142836860
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
SMILESCS(=O)(=O)c1ccc(C2CC23CC=CC3)cc1
InChIInChI=1S/C14H16O2S/c1-17(15,16)12-6-4-11(5-7-12)13-10-14(13)8-2-3-9-14/h2-7,13H,8-10H2,1H3
InChIKeyKILQBZGVAGMSPH-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-3-(4-methylsulfonylphenyl)cyclobutan-1-amine
CID 81416027
(2R,4S,5R)-4-hydroxy-4,5-bis(4-methylsulfonylphenyl)oxolane-2-carboxylic acid
CID 25188734
1-[2-(4-methylsulfonylphenyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 91052710
8-methyl-2-(4-methylsulfonylphenyl)-2-azaspiro[4.4]nonane
CID 133452884
disodium;(4-methylsulfonylphenyl)-dioxidoborane
CID 172562090
(2R)-2-(4-methylsulfonylphenyl)piperidine;hydrochloride
CID 171195302
1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene
CID 70255200
(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine
CID 11701937
(2S)-2-(4-methylsulfonylphenyl)morpholine
CID 93302356
(4R)-4-(4-methylsulfonylphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184265
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
bis(4-methylsulfonylphenyl)diazene
CID 14045605

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The IUPAC name of 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene (CID 142836860) is 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The canonical SMILES for 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is CS(=O)(=O)c1ccc(C2CC23CC=CC3)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
The InChIKey is KILQBZGVAGMSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-17(15,16)12-6-4-11(5-7-12)13-10-14(13)8-2-3-9-14/h2-7,13H,8-10H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene?
2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene has a molecular weight of 248.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 142836860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).