8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide

C21H45NO5S2 — CID 20805312

IUPAC8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide
SMILESCC(C)(CCCCOCCCCC(C)(C)CCCS(N)(=O)=O)CCCS(C)(=O)=O
InChIInChI=1S/C21H45NO5S2/c1-20(2,14-10-18-28(5,23)24)12-6-8-16-27-17-9-7-13-21(3,4)15-11-19-29(22,25)26/h6-19H2,1-5H3,(H2,22,25,26)
InChIKeyCOWDZQBKPUTMNY-UHFFFAOYSA-N
MW455.73 g/mol
LogP4.29
Rot. Bonds18

About 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide

8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide (PubChem CID 20805312) has the molecular formula C21H45NO5S2 and a molecular weight of 455.73 g/mol. Its IUPAC name is 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide.

Molecular Properties

Compound Name8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide
PubChem CID20805312
Molecular FormulaC21H45NO5S2
Molecular Weight455.73 g/mol
Exact Mass455.27
IUPAC Name8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide
SMILESCC(C)(CCCCOCCCCC(C)(C)CCCS(N)(=O)=O)CCCS(C)(=O)=O
InChIInChI=1S/C21H45NO5S2/c1-20(2,14-10-18-28(5,23)24)12-6-8-16-27-17-9-7-13-21(3,4)15-11-19-29(22,25)26/h6-19H2,1-5H3,(H2,22,25,26)
InChIKeyCOWDZQBKPUTMNY-UHFFFAOYSA-N
XLogP4.29
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide?
The IUPAC name of 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide (CID 20805312) is 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide.
What is the SMILES notation for 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide?
The canonical SMILES for 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide is CC(C)(CCCCOCCCCC(C)(C)CCCS(N)(=O)=O)CCCS(C)(=O)=O.
What is the InChIKey of 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide?
The InChIKey is COWDZQBKPUTMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO5S2/c1-20(2,14-10-18-28(5,23)24)12-6-8-16-27-17-9-7-13-21(3,4)15-11-19-29(22,25)26/h6-19H2,1-5H3,(H2,22,25,26).
What are the key properties of 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide?
8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide has a molecular weight of 455.73 g/mol, XLogP of 4.29, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5,5-dimethyl-8-methylsulfonyloctoxy)-4,4-dimethyloctane-1-sulfonamide is sourced from PubChem (CID 20805312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).