8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane

C17H22O4S — CID 71503841

IUPAC8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)CC=C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H22O4S/c1-14-2-4-16(5-3-14)22(18,19)13-8-15-6-9-17(10-7-15)20-11-12-21-17/h2-5,8H,6-7,9-13H2,1H3
InChIKeyBMYLOVQONYBREH-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.01
Rot. Bonds3

About 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane

8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane (PubChem CID 71503841) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
PubChem CID71503841
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)CC=C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C17H22O4S/c1-14-2-4-16(5-3-14)22(18,19)13-8-15-6-9-17(10-7-15)20-11-12-21-17/h2-5,8H,6-7,9-13H2,1H3
InChIKeyBMYLOVQONYBREH-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.01
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

1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
1-(3,3-Dimethoxypropylsulfonyl)-4-methylbenzene
CID 10901308
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-ol
CID 15473194
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane (CID 71503841) is 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane is Cc1ccc(S(=O)(=O)CC=C2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane?
The InChIKey is BMYLOVQONYBREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-14-2-4-16(5-3-14)22(18,19)13-8-15-6-9-17(10-7-15)20-11-12-21-17/h2-5,8H,6-7,9-13H2,1H3.
What are the key properties of 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane?
8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane has a molecular weight of 322.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 71503841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).