2,4-dimethylpentanoylsulfamic acid

C7H15NO4S — CID 167072391

IUPAC2,4-dimethylpentanoylsulfamic acid
SMILESCC(C)CC(C)C(=O)NS(=O)(=O)O
InChIInChI=1S/C7H15NO4S/c1-5(2)4-6(3)7(9)8-13(10,11)12/h5-6H,4H2,1-3H3,(H,8,9)(H,10,11,12)
InChIKeyDVNMPAVHEDYBLL-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.59
Rot. Bonds4

About 2,4-dimethylpentanoylsulfamic acid

2,4-dimethylpentanoylsulfamic acid (PubChem CID 167072391) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2,4-dimethylpentanoylsulfamic acid.

Molecular Properties

Compound Name2,4-dimethylpentanoylsulfamic acid
PubChem CID167072391
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name2,4-dimethylpentanoylsulfamic acid
SMILESCC(C)CC(C)C(=O)NS(=O)(=O)O
InChIInChI=1S/C7H15NO4S/c1-5(2)4-6(3)7(9)8-13(10,11)12/h5-6H,4H2,1-3H3,(H,8,9)(H,10,11,12)
InChIKeyDVNMPAVHEDYBLL-UHFFFAOYSA-N
XLogP0.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentanoylsulfamic acid?
The IUPAC name of 2,4-dimethylpentanoylsulfamic acid (CID 167072391) is 2,4-dimethylpentanoylsulfamic acid.
What is the SMILES notation for 2,4-dimethylpentanoylsulfamic acid?
The canonical SMILES for 2,4-dimethylpentanoylsulfamic acid is CC(C)CC(C)C(=O)NS(=O)(=O)O.
What is the InChIKey of 2,4-dimethylpentanoylsulfamic acid?
The InChIKey is DVNMPAVHEDYBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-5(2)4-6(3)7(9)8-13(10,11)12/h5-6H,4H2,1-3H3,(H,8,9)(H,10,11,12).
What are the key properties of 2,4-dimethylpentanoylsulfamic acid?
2,4-dimethylpentanoylsulfamic acid has a molecular weight of 209.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentanoylsulfamic acid is sourced from PubChem (CID 167072391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).