12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine

C32H68FNO3S — CID 175529094

IUPAC12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
SMILESCCCCCCCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)O.CNC
InChIInChI=1S/C30H61FO3S.C2H7N/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-30(31,35(32,33)34)28-26-24-22-20-12-10-8-6-4-2;1-3-2/h3-29H2,1-2H3,(H,32,33,34);3H,1-2H3
InChIKeySYXHVVIXWLIPMW-UHFFFAOYSA-N
MW565.97 g/mol
LogP10.95
Rot. Bonds28

About 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine

12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine (PubChem CID 175529094) has the molecular formula C32H68FNO3S and a molecular weight of 565.97 g/mol. Its IUPAC name is 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine.

Molecular Properties

Compound Name12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
PubChem CID175529094
Molecular FormulaC32H68FNO3S
Molecular Weight565.97 g/mol
Exact Mass565.49
IUPAC Name12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
SMILESCCCCCCCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)O.CNC
InChIInChI=1S/C30H61FO3S.C2H7N/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-30(31,35(32,33)34)28-26-24-22-20-12-10-8-6-4-2;1-3-2/h3-29H2,1-2H3,(H,32,33,34);3H,1-2H3
InChIKeySYXHVVIXWLIPMW-UHFFFAOYSA-N
XLogP10.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 510.95
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

8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
9-fluoropentacosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529403
7-fluorooctadecane-7-sulfonic acid;prop-2-en-1-amine
CID 175162479
tricosane;trifluoromethanesulfonic acid
CID 161255361
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
potassium 12-fluoropentacosane-12-sulfonate
CID 175528903
sodium 12-fluoropentacosane-12-sulfonate
CID 175529495
N-methylmethanamine;1,1,12,12,12-pentafluorododecane-1-sulfonic acid
CID 171929245
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
CID 174876443
methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate
CID 172762132
2-hydroxyundecane-2-sulfonic acid
CID 24797633

Frequently Asked Questions

What is the IUPAC name of 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine?
The IUPAC name of 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine (CID 175529094) is 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine.
What is the SMILES notation for 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine?
The canonical SMILES for 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine is CCCCCCCCCCCCCCCCCCC(F)(CCCCCCCCCCC)S(=O)(=O)O.CNC.
What is the InChIKey of 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine?
The InChIKey is SYXHVVIXWLIPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61FO3S.C2H7N/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-30(31,35(32,33)34)28-26-24-22-20-12-10-8-6-4-2;1-3-2/h3-29H2,1-2H3,(H,32,33,34);3H,1-2H3.
What are the key properties of 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine?
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine has a molecular weight of 565.97 g/mol, XLogP of 10.95, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine is sourced from PubChem (CID 175529094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).