9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine

C28H58FNO3S — CID 175529403

IUPAC9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCCCCCCC(F)(CCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C25H51FO3S.C3H7N/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-25(26,30(27,28)29)23-21-19-10-8-6-4-2;1-2-3-4/h3-24H2,1-2H3,(H,27,28,29);2H,1,3-4H2
InChIKeyIPBMSSIWFVCLTR-UHFFFAOYSA-N
MW507.84 g/mol
LogP9.29
Rot. Bonds24

About 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine

9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine (PubChem CID 175529403) has the molecular formula C28H58FNO3S and a molecular weight of 507.84 g/mol. Its IUPAC name is 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine
PubChem CID175529403
Molecular FormulaC28H58FNO3S
Molecular Weight507.84 g/mol
Exact Mass507.41
IUPAC Name9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCCCCCCC(F)(CCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C25H51FO3S.C3H7N/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-25(26,30(27,28)29)23-21-19-10-8-6-4-2;1-2-3-4/h3-24H2,1-2H3,(H,27,28,29);2H,1,3-4H2
InChIKeyIPBMSSIWFVCLTR-UHFFFAOYSA-N
XLogP9.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine
CID 175162479
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
tricosane;trifluoromethanesulfonic acid
CID 161255361
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087
ethanesulfonic acid;prop-2-en-1-amine
CID 87401120
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
potassium 12-fluoropentacosane-12-sulfonate
CID 175528903
sodium 12-fluoropentacosane-12-sulfonate
CID 175529495
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525

Frequently Asked Questions

What is the IUPAC name of 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine (CID 175529403) is 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine is C=CCN.CCCCCCCCCCCCCCCCC(F)(CCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine?
The InChIKey is IPBMSSIWFVCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51FO3S.C3H7N/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-25(26,30(27,28)29)23-21-19-10-8-6-4-2;1-2-3-4/h3-24H2,1-2H3,(H,27,28,29);2H,1,3-4H2.
What are the key properties of 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine?
9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine has a molecular weight of 507.84 g/mol, XLogP of 9.29, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175529403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).