6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide

C16H35NO3S — CID 59296348

IUPAC6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide
SMILESCCC(C)(C)CCCCOCCCCC(C)(C)S(N)(=O)=O
InChIInChI=1S/C16H35NO3S/c1-6-15(2,3)11-7-9-13-20-14-10-8-12-16(4,5)21(17,18)19/h6-14H2,1-5H3,(H2,17,18,19)
InChIKeyXUURPNGFOPFYEH-UHFFFAOYSA-N
MW321.53 g/mol
LogP3.85
Rot. Bonds12

About 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide

6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide (PubChem CID 59296348) has the molecular formula C16H35NO3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide.

Molecular Properties

Compound Name6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide
PubChem CID59296348
Molecular FormulaC16H35NO3S
Molecular Weight321.53 g/mol
Exact Mass321.23
IUPAC Name6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide
SMILESCCC(C)(C)CCCCOCCCCC(C)(C)S(N)(=O)=O
InChIInChI=1S/C16H35NO3S/c1-6-15(2,3)11-7-9-13-20-14-10-8-12-16(4,5)21(17,18)19/h6-14H2,1-5H3,(H2,17,18,19)
InChIKeyXUURPNGFOPFYEH-UHFFFAOYSA-N
XLogP3.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide?
The IUPAC name of 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide (CID 59296348) is 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide.
What is the SMILES notation for 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide?
The canonical SMILES for 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide is CCC(C)(C)CCCCOCCCCC(C)(C)S(N)(=O)=O.
What is the InChIKey of 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide?
The InChIKey is XUURPNGFOPFYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3S/c1-6-15(2,3)11-7-9-13-20-14-10-8-12-16(4,5)21(17,18)19/h6-14H2,1-5H3,(H2,17,18,19).
What are the key properties of 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide?
6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide has a molecular weight of 321.53 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5-dimethylheptoxy)-2-methylhexane-2-sulfonamide is sourced from PubChem (CID 59296348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).