heptan-4-ylsulfamic acid

C7H17NO3S — CID 23466967

IUPACheptan-4-ylsulfamic acid
SMILESCCCC(CCC)NS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-3-5-7(6-4-2)8-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyBUWFJRAXDLLZDY-UHFFFAOYSA-N
MW195.28 g/mol
LogP1.35
Rot. Bonds6

About heptan-4-ylsulfamic acid

heptan-4-ylsulfamic acid (PubChem CID 23466967) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is heptan-4-ylsulfamic acid.

Molecular Properties

Compound Nameheptan-4-ylsulfamic acid
PubChem CID23466967
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Nameheptan-4-ylsulfamic acid
SMILESCCCC(CCC)NS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-3-5-7(6-4-2)8-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyBUWFJRAXDLLZDY-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 heptan-4-ylsulfamic acid?
The IUPAC name of heptan-4-ylsulfamic acid (CID 23466967) is heptan-4-ylsulfamic acid.
What is the SMILES notation for heptan-4-ylsulfamic acid?
The canonical SMILES for heptan-4-ylsulfamic acid is CCCC(CCC)NS(=O)(=O)O.
What is the InChIKey of heptan-4-ylsulfamic acid?
The InChIKey is BUWFJRAXDLLZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-3-5-7(6-4-2)8-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11).
What are the key properties of heptan-4-ylsulfamic acid?
heptan-4-ylsulfamic acid has a molecular weight of 195.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-ylsulfamic acid is sourced from PubChem (CID 23466967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).