benzenesulfonic acid;octan-1-amine

C14H25NO3S — CID 174942315

IUPACbenzenesulfonic acid;octan-1-amine
SMILESCCCCCCCCN.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C8H19N.C6H6O3S/c1-2-3-4-5-6-7-8-9;7-10(8,9)6-4-2-1-3-5-6/h2-9H2,1H3;1-5H,(H,7,8,9)
InChIKeyIZLKQJHGYYIFKJ-UHFFFAOYSA-N
MW287.42 g/mol
LogP3.24
Rot. Bonds7

About benzenesulfonic acid;octan-1-amine

benzenesulfonic acid;octan-1-amine (PubChem CID 174942315) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is benzenesulfonic acid;octan-1-amine.

Molecular Properties

Compound Namebenzenesulfonic acid;octan-1-amine
PubChem CID174942315
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Namebenzenesulfonic acid;octan-1-amine
SMILESCCCCCCCCN.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C8H19N.C6H6O3S/c1-2-3-4-5-6-7-8-9;7-10(8,9)6-4-2-1-3-5-6/h2-9H2,1H3;1-5H,(H,7,8,9)
InChIKeyIZLKQJHGYYIFKJ-UHFFFAOYSA-N
XLogP3.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;octan-1-amine?
The IUPAC name of benzenesulfonic acid;octan-1-amine (CID 174942315) is benzenesulfonic acid;octan-1-amine.
What is the SMILES notation for benzenesulfonic acid;octan-1-amine?
The canonical SMILES for benzenesulfonic acid;octan-1-amine is CCCCCCCCN.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;octan-1-amine?
The InChIKey is IZLKQJHGYYIFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C6H6O3S/c1-2-3-4-5-6-7-8-9;7-10(8,9)6-4-2-1-3-5-6/h2-9H2,1H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;octan-1-amine?
benzenesulfonic acid;octan-1-amine has a molecular weight of 287.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;octan-1-amine is sourced from PubChem (CID 174942315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).