1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene

C17H26O4S — CID 134905799

IUPAC1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
SMILESCOC(CC1(S(=O)(=O)c2ccc(C)cc2)CCCCC1)OC
InChIInChI=1S/C17H26O4S/c1-14-7-9-15(10-8-14)22(18,19)17(11-5-4-6-12-17)13-16(20-2)21-3/h7-10,16H,4-6,11-13H2,1-3H3
InChIKeyAUWOZPMBBQXKON-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.48
Rot. Bonds6

About 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene

1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene (PubChem CID 134905799) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
PubChem CID134905799
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene
SMILESCOC(CC1(S(=O)(=O)c2ccc(C)cc2)CCCCC1)OC
InChIInChI=1S/C17H26O4S/c1-14-7-9-15(10-8-14)22(18,19)17(11-5-4-6-12-17)13-16(20-2)21-3/h7-10,16H,4-6,11-13H2,1-3H3
InChIKeyAUWOZPMBBQXKON-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene (CID 134905799) is 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene is COC(CC1(S(=O)(=O)c2ccc(C)cc2)CCCCC1)OC.
What is the InChIKey of 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene?
The InChIKey is AUWOZPMBBQXKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4S/c1-14-7-9-15(10-8-14)22(18,19)17(11-5-4-6-12-17)13-16(20-2)21-3/h7-10,16H,4-6,11-13H2,1-3H3.
What are the key properties of 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene?
1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene has a molecular weight of 326.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethoxyethyl)cyclohexyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 134905799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).