3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid

C19H33NO3S — CID 10309022

IUPAC3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid
SMILESCCCCCCCCc1ccc(CCC(N)CCS(=O)(=O)O)cc1
InChIInChI=1S/C19H33NO3S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H,21,22,23)
InChIKeyATISRFOLHJLTMH-UHFFFAOYSA-N
MW355.54 g/mol
LogP4.13
Rot. Bonds13

About 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid

3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid (PubChem CID 10309022) has the molecular formula C19H33NO3S and a molecular weight of 355.54 g/mol. Its IUPAC name is 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid
PubChem CID10309022
Molecular FormulaC19H33NO3S
Molecular Weight355.54 g/mol
Exact Mass355.22
IUPAC Name3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid
SMILESCCCCCCCCc1ccc(CCC(N)CCS(=O)(=O)O)cc1
InChIInChI=1S/C19H33NO3S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H,21,22,23)
InChIKeyATISRFOLHJLTMH-UHFFFAOYSA-N
XLogP4.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.54
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid?
The IUPAC name of 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid (CID 10309022) is 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid.
What is the SMILES notation for 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid?
The canonical SMILES for 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid is CCCCCCCCc1ccc(CCC(N)CCS(=O)(=O)O)cc1.
What is the InChIKey of 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid?
The InChIKey is ATISRFOLHJLTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3S/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20)15-16-24(21,22)23/h9-12,19H,2-8,13-16,20H2,1H3,(H,21,22,23).
What are the key properties of 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid?
3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid has a molecular weight of 355.54 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-octylphenyl)pentane-1-sulfonic acid is sourced from PubChem (CID 10309022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).