8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane

C14H18O4S — CID 134959673

IUPAC8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane
SMILESCc1ccc(S(=O)(=O)C2CCC3(C2)OCCO3)cc1
InChIInChI=1S/C14H18O4S/c1-11-2-4-12(5-3-11)19(15,16)13-6-7-14(10-13)17-8-9-18-14/h2-5,13H,6-10H2,1H3
InChIKeyDYBFZYYAUBMCGQ-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.06
Rot. Bonds2

About 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane

8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane (PubChem CID 134959673) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane
PubChem CID134959673
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane
SMILESCc1ccc(S(=O)(=O)C2CCC3(C2)OCCO3)cc1
InChIInChI=1S/C14H18O4S/c1-11-2-4-12(5-3-11)19(15,16)13-6-7-14(10-13)17-8-9-18-14/h2-5,13H,6-10H2,1H3
InChIKeyDYBFZYYAUBMCGQ-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
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
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
1-[1-Fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
CID 134875906
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-ol
CID 15473194

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane (CID 134959673) is 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane is Cc1ccc(S(=O)(=O)C2CCC3(C2)OCCO3)cc1.
What is the InChIKey of 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane?
The InChIKey is DYBFZYYAUBMCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-11-2-4-12(5-3-11)19(15,16)13-6-7-14(10-13)17-8-9-18-14/h2-5,13H,6-10H2,1H3.
What are the key properties of 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane?
8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane has a molecular weight of 282.36 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyl-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 134959673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).