octan-2-amine;sulfuric acid

C8H21NO4S — CID 24838638

IUPACoctan-2-amine;sulfuric acid
SMILESCCCCCCC(C)N.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-3-4-5-6-7-8(2)9;1-5(2,3)4/h8H,3-7,9H2,1-2H3;(H2,1,2,3,4)
InChIKeyDSBFHDPGSNGUQP-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.65
Rot. Bonds5

About octan-2-amine;sulfuric acid

octan-2-amine;sulfuric acid (PubChem CID 24838638) has the molecular formula C8H21NO4S and a molecular weight of 227.33 g/mol. Its IUPAC name is octan-2-amine;sulfuric acid.

Molecular Properties

Compound Nameoctan-2-amine;sulfuric acid
PubChem CID24838638
Molecular FormulaC8H21NO4S
Molecular Weight227.33 g/mol
Exact Mass227.12
IUPAC Nameoctan-2-amine;sulfuric acid
SMILESCCCCCCC(C)N.O=S(=O)(O)O
InChIInChI=1S/C8H19N.H2O4S/c1-3-4-5-6-7-8(2)9;1-5(2,3)4/h8H,3-7,9H2,1-2H3;(H2,1,2,3,4)
InChIKeyDSBFHDPGSNGUQP-UHFFFAOYSA-N
XLogP1.65
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.65
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of octan-2-amine;sulfuric acid?
The IUPAC name of octan-2-amine;sulfuric acid (CID 24838638) is octan-2-amine;sulfuric acid.
What is the SMILES notation for octan-2-amine;sulfuric acid?
The canonical SMILES for octan-2-amine;sulfuric acid is CCCCCCC(C)N.O=S(=O)(O)O.
What is the InChIKey of octan-2-amine;sulfuric acid?
The InChIKey is DSBFHDPGSNGUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.H2O4S/c1-3-4-5-6-7-8(2)9;1-5(2,3)4/h8H,3-7,9H2,1-2H3;(H2,1,2,3,4).
What are the key properties of octan-2-amine;sulfuric acid?
octan-2-amine;sulfuric acid has a molecular weight of 227.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-amine;sulfuric acid is sourced from PubChem (CID 24838638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).