7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine

C21H44FNO3S — CID 175162479

IUPAC7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCC(F)(CCCCCC)S(=O)(=O)O
InChIInChI=1S/C18H37FO3S.C3H7N/c1-3-5-7-9-10-11-12-13-15-17-18(19,23(20,21)22)16-14-8-6-4-2;1-2-3-4/h3-17H2,1-2H3,(H,20,21,22);2H,1,3-4H2
InChIKeyHRPBJRUGMRHBEG-UHFFFAOYSA-N
MW409.65 g/mol
LogP6.56
Rot. Bonds17

About 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine

7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine (PubChem CID 175162479) has the molecular formula C21H44FNO3S and a molecular weight of 409.65 g/mol. Its IUPAC name is 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine.

Molecular Properties

Compound Name7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine
PubChem CID175162479
Molecular FormulaC21H44FNO3S
Molecular Weight409.65 g/mol
Exact Mass409.30
IUPAC Name7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCC(F)(CCCCCC)S(=O)(=O)O
InChIInChI=1S/C18H37FO3S.C3H7N/c1-3-5-7-9-10-11-12-13-15-17-18(19,23(20,21)22)16-14-8-6-4-2;1-2-3-4/h3-17H2,1-2H3,(H,20,21,22);2H,1,3-4H2
InChIKeyHRPBJRUGMRHBEG-UHFFFAOYSA-N
XLogP6.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.65
LogP ≤ 56.56
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

9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529403
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 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine?
The IUPAC name of 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine (CID 175162479) is 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine.
What is the SMILES notation for 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine?
The canonical SMILES for 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine is C=CCN.CCCCCCCCCCCC(F)(CCCCCC)S(=O)(=O)O.
What is the InChIKey of 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine?
The InChIKey is HRPBJRUGMRHBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37FO3S.C3H7N/c1-3-5-7-9-10-11-12-13-15-17-18(19,23(20,21)22)16-14-8-6-4-2;1-2-3-4/h3-17H2,1-2H3,(H,20,21,22);2H,1,3-4H2.
What are the key properties of 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine?
7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine has a molecular weight of 409.65 g/mol, XLogP of 6.56, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine is sourced from PubChem (CID 175162479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).