pentylsulfamic acid

C5H13NO3S — CID 15894851

IUPACpentylsulfamic acid
SMILESCCCCCNS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-2-3-4-5-6-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9)
InChIKeyGFSRVPZFCVZPDK-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.57
Rot. Bonds5

About pentylsulfamic acid

pentylsulfamic acid (PubChem CID 15894851) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is pentylsulfamic acid.

Molecular Properties

Compound Namepentylsulfamic acid
PubChem CID15894851
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Namepentylsulfamic acid
SMILESCCCCCNS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-2-3-4-5-6-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9)
InChIKeyGFSRVPZFCVZPDK-UHFFFAOYSA-N
XLogP0.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.57
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 pentylsulfamic acid?
The IUPAC name of pentylsulfamic acid (CID 15894851) is pentylsulfamic acid.
What is the SMILES notation for pentylsulfamic acid?
The canonical SMILES for pentylsulfamic acid is CCCCCNS(=O)(=O)O.
What is the InChIKey of pentylsulfamic acid?
The InChIKey is GFSRVPZFCVZPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-2-3-4-5-6-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9).
What are the key properties of pentylsulfamic acid?
pentylsulfamic acid has a molecular weight of 167.23 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentylsulfamic acid is sourced from PubChem (CID 15894851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).