4-methylpentylsulfamic acid

C6H15NO3S — CID 87283317

IUPAC4-methylpentylsulfamic acid
SMILESCC(C)CCCNS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)4-3-5-7-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyOOCMUOSPULFAOY-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.81
Rot. Bonds5

About 4-methylpentylsulfamic acid

4-methylpentylsulfamic acid (PubChem CID 87283317) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-methylpentylsulfamic acid.

Molecular Properties

Compound Name4-methylpentylsulfamic acid
PubChem CID87283317
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name4-methylpentylsulfamic acid
SMILESCC(C)CCCNS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)4-3-5-7-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyOOCMUOSPULFAOY-UHFFFAOYSA-N
XLogP0.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.81
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 4-methylpentylsulfamic acid?
The IUPAC name of 4-methylpentylsulfamic acid (CID 87283317) is 4-methylpentylsulfamic acid.
What is the SMILES notation for 4-methylpentylsulfamic acid?
The canonical SMILES for 4-methylpentylsulfamic acid is CC(C)CCCNS(=O)(=O)O.
What is the InChIKey of 4-methylpentylsulfamic acid?
The InChIKey is OOCMUOSPULFAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(2)4-3-5-7-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 4-methylpentylsulfamic acid?
4-methylpentylsulfamic acid has a molecular weight of 181.26 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentylsulfamic acid is sourced from PubChem (CID 87283317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).