hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine

C30H64FNO3S — CID 175529357

IUPAChexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.CNC
InChIInChI=1S/C28H57FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-32-33(30,31)28-25-22-19-16-13-11-14-17-20-23-26-29;1-3-2/h2-28H2,1H3;3H,1-2H3
InChIKeyMQWSEFIKVAMKCC-UHFFFAOYSA-N
MW537.91 g/mol
LogP9.52
Rot. Bonds28

About hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine

hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine (PubChem CID 175529357) has the molecular formula C30H64FNO3S and a molecular weight of 537.91 g/mol. Its IUPAC name is hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine.

Molecular Properties

Compound Namehexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine
PubChem CID175529357
Molecular FormulaC30H64FNO3S
Molecular Weight537.91 g/mol
Exact Mass537.46
IUPAC Namehexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.CNC
InChIInChI=1S/C28H57FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-32-33(30,31)28-25-22-19-16-13-11-14-17-20-23-26-29;1-3-2/h2-28H2,1H3;3H,1-2H3
InChIKeyMQWSEFIKVAMKCC-UHFFFAOYSA-N
XLogP9.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate
CID 175161687
N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate
CID 175528853
N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate
CID 175528695
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
azane;undecyl 7-fluoroheptane-1-sulfonate
CID 175157459
azane;octadecyl 10-fluorodecane-1-sulfonate
CID 175159636
azane;undecyl 12-fluorododecane-1-sulfonate
CID 175529335
azane;henicosyl 10-fluorodecane-1-sulfonate
CID 175528920
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252
tridecyl tridecane-1-sulfonate
CID 123645713

Frequently Asked Questions

What is the IUPAC name of hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine?
The IUPAC name of hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine (CID 175529357) is hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine.
What is the SMILES notation for hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine?
The canonical SMILES for hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine is CCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.CNC.
What is the InChIKey of hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine?
The InChIKey is MQWSEFIKVAMKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-32-33(30,31)28-25-22-19-16-13-11-14-17-20-23-26-29;1-3-2/h2-28H2,1H3;3H,1-2H3.
What are the key properties of hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine?
hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine has a molecular weight of 537.91 g/mol, XLogP of 9.52, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine is sourced from PubChem (CID 175529357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).