5,5-dimethylhexylsulfamic acid

C8H19NO3S — CID 87283510

IUPAC5,5-dimethylhexylsulfamic acid
SMILESCC(C)(C)CCCCNS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-8(2,3)6-4-5-7-9-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyNHHIXADEVZNPOW-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.60
Rot. Bonds5

About 5,5-dimethylhexylsulfamic acid

5,5-dimethylhexylsulfamic acid (PubChem CID 87283510) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 5,5-dimethylhexylsulfamic acid.

Molecular Properties

Compound Name5,5-dimethylhexylsulfamic acid
PubChem CID87283510
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name5,5-dimethylhexylsulfamic acid
SMILESCC(C)(C)CCCCNS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-8(2,3)6-4-5-7-9-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyNHHIXADEVZNPOW-UHFFFAOYSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexylsulfamic acid?
The IUPAC name of 5,5-dimethylhexylsulfamic acid (CID 87283510) is 5,5-dimethylhexylsulfamic acid.
What is the SMILES notation for 5,5-dimethylhexylsulfamic acid?
The canonical SMILES for 5,5-dimethylhexylsulfamic acid is CC(C)(C)CCCCNS(=O)(=O)O.
What is the InChIKey of 5,5-dimethylhexylsulfamic acid?
The InChIKey is NHHIXADEVZNPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-8(2,3)6-4-5-7-9-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12).
What are the key properties of 5,5-dimethylhexylsulfamic acid?
5,5-dimethylhexylsulfamic acid has a molecular weight of 209.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexylsulfamic acid is sourced from PubChem (CID 87283510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).