azane;1-phenyltridecane-1-sulfonic acid

C19H35NO3S — CID 173413333

IUPACazane;1-phenyltridecane-1-sulfonic acid
SMILESCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.N
InChIInChI=1S/C19H32O3S.H3N/c1-2-3-4-5-6-7-8-9-10-14-17-19(23(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22);1H3
InChIKeyDUIWZWLCDFDGJH-UHFFFAOYSA-N
MW357.56 g/mol
LogP6.09
Rot. Bonds13

About azane;1-phenyltridecane-1-sulfonic acid

azane;1-phenyltridecane-1-sulfonic acid (PubChem CID 173413333) has the molecular formula C19H35NO3S and a molecular weight of 357.56 g/mol. Its IUPAC name is azane;1-phenyltridecane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1-phenyltridecane-1-sulfonic acid
PubChem CID173413333
Molecular FormulaC19H35NO3S
Molecular Weight357.56 g/mol
Exact Mass357.23
IUPAC Nameazane;1-phenyltridecane-1-sulfonic acid
SMILESCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.N
InChIInChI=1S/C19H32O3S.H3N/c1-2-3-4-5-6-7-8-9-10-14-17-19(23(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22);1H3
InChIKeyDUIWZWLCDFDGJH-UHFFFAOYSA-N
XLogP6.09
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.56
LogP ≤ 56.09
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 azane;1-phenyltridecane-1-sulfonic acid?
The IUPAC name of azane;1-phenyltridecane-1-sulfonic acid (CID 173413333) is azane;1-phenyltridecane-1-sulfonic acid.
What is the SMILES notation for azane;1-phenyltridecane-1-sulfonic acid?
The canonical SMILES for azane;1-phenyltridecane-1-sulfonic acid is CCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.N.
What is the InChIKey of azane;1-phenyltridecane-1-sulfonic acid?
The InChIKey is DUIWZWLCDFDGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S.H3N/c1-2-3-4-5-6-7-8-9-10-14-17-19(23(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16,19H,2-10,14,17H2,1H3,(H,20,21,22);1H3.
What are the key properties of azane;1-phenyltridecane-1-sulfonic acid?
azane;1-phenyltridecane-1-sulfonic acid has a molecular weight of 357.56 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-phenyltridecane-1-sulfonic acid is sourced from PubChem (CID 173413333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).