pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine

C28H58FNO3S — CID 175166828

IUPACpentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCC
InChIInChI=1S/C25H51FO3S.C3H7N/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29-30(27,28)25(26)23-21-19-17-10-8-6-4-2;1-2-3-4/h25H,3-24H2,1-2H3;2H,1,3-4H2
InChIKeyJMYDEDMTTTXINX-UHFFFAOYSA-N
MW507.84 g/mol
LogP8.99
Rot. Bonds25

About pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine

pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine (PubChem CID 175166828) has the molecular formula C28H58FNO3S and a molecular weight of 507.84 g/mol. Its IUPAC name is pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine.

Molecular Properties

Compound Namepentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
PubChem CID175166828
Molecular FormulaC28H58FNO3S
Molecular Weight507.84 g/mol
Exact Mass507.41
IUPAC Namepentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCC
InChIInChI=1S/C25H51FO3S.C3H7N/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29-30(27,28)25(26)23-21-19-17-10-8-6-4-2;1-2-3-4/h25H,3-24H2,1-2H3;2H,1,3-4H2
InChIKeyJMYDEDMTTTXINX-UHFFFAOYSA-N
XLogP8.99
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

pentadecyl 1-fluorodecane-1-sulfonate
CID 175165524
octadecyl 1-fluoroundecane-1-sulfonate
CID 175528772
lithium;hydride;pentadecyl 1-fluorodecane-1-sulfonate
CID 175360656
tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
CID 175529449
octadecyl 1-fluorodecane-1-sulfonate;tetraethylazanium
CID 175529132
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
3-aminopropyl undecane-3-sulfonate
CID 174455247
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
diethyl 2-hexoxysulfonylbutanedioate
CID 91541773
octadecyl icosanoate;prop-2-en-1-amine
CID 174367703
dodecyl 1,2-dihydroxyethanesulfonate
CID 140844534
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798

Frequently Asked Questions

What is the IUPAC name of pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine?
The IUPAC name of pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine (CID 175166828) is pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine.
What is the SMILES notation for pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine?
The canonical SMILES for pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine is C=CCN.CCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCC.
What is the InChIKey of pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine?
The InChIKey is JMYDEDMTTTXINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51FO3S.C3H7N/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29-30(27,28)25(26)23-21-19-17-10-8-6-4-2;1-2-3-4/h25H,3-24H2,1-2H3;2H,1,3-4H2.
What are the key properties of pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine?
pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine has a molecular weight of 507.84 g/mol, XLogP of 8.99, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine is sourced from PubChem (CID 175166828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).