1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene

C20H34O4S — CID 11132409

IUPAC1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
SMILESCCCCC(CCCC)(CC(OC)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34O4S/c1-6-8-14-20(15-9-7-2,16-19(23-4)24-5)25(21,22)18-12-10-17(3)11-13-18/h10-13,19H,6-9,14-16H2,1-5H3
InChIKeyLALDFDFXKKITBL-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.90
Rot. Bonds12

About 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene

1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene (PubChem CID 11132409) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
PubChem CID11132409
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene
SMILESCCCCC(CCCC)(CC(OC)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34O4S/c1-6-8-14-20(15-9-7-2,16-19(23-4)24-5)25(21,22)18-12-10-17(3)11-13-18/h10-13,19H,6-9,14-16H2,1-5H3
InChIKeyLALDFDFXKKITBL-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
Tetradecyl 4-methylbenzenesulfonate
CID 266779
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
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
1-[1-(2,2-Dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
CID 134905799
Oleyl p-toluenesulfonate
CID 11258749
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
Elaidyl tosylate
CID 12780326

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene (CID 11132409) is 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene is CCCCC(CCCC)(CC(OC)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene?
The InChIKey is LALDFDFXKKITBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-6-8-14-20(15-9-7-2,16-19(23-4)24-5)25(21,22)18-12-10-17(3)11-13-18/h10-13,19H,6-9,14-16H2,1-5H3.
What are the key properties of 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene?
1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene has a molecular weight of 370.56 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-dimethoxyethyl)nonan-5-ylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 11132409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).