azane;1,10,11-trifluorodotriacontane-12-sulfonic acid

C32H66F3NO3S — CID 175161770

IUPACazane;1,10,11-trifluorodotriacontane-12-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(F)C(F)CCCCCCCCCF)S(=O)(=O)O.N
InChIInChI=1S/C32H63F3O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31(39(36,37)38)32(35)30(34)27-24-21-18-17-20-23-26-29-33;/h30-32H,2-29H2,1H3,(H,36,37,38);1H3
InChIKeyVTCJMBMHWMMQKM-UHFFFAOYSA-N
MW601.95 g/mol
LogP11.60
Rot. Bonds31

About azane;1,10,11-trifluorodotriacontane-12-sulfonic acid

azane;1,10,11-trifluorodotriacontane-12-sulfonic acid (PubChem CID 175161770) has the molecular formula C32H66F3NO3S and a molecular weight of 601.95 g/mol. Its IUPAC name is azane;1,10,11-trifluorodotriacontane-12-sulfonic acid.

Molecular Properties

Compound Nameazane;1,10,11-trifluorodotriacontane-12-sulfonic acid
PubChem CID175161770
Molecular FormulaC32H66F3NO3S
Molecular Weight601.95 g/mol
Exact Mass601.47
IUPAC Nameazane;1,10,11-trifluorodotriacontane-12-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCC(C(F)C(F)CCCCCCCCCF)S(=O)(=O)O.N
InChIInChI=1S/C32H63F3O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31(39(36,37)38)32(35)30(34)27-24-21-18-17-20-23-26-29-33;/h30-32H,2-29H2,1H3,(H,36,37,38);1H3
InChIKeyVTCJMBMHWMMQKM-UHFFFAOYSA-N
XLogP11.60
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.95
LogP ≤ 511.60
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

2,3,4,5,10-pentafluorodecane-1-sulfonic acid
CID 134206413
sodium;hydride;2,3,4,9-tetrafluorononane-1-sulfonic acid
CID 175360951
1,2,8-trifluorooctane-1-sulfonic acid
CID 87485264
dodecane-3,4-disulfonic acid
CID 90992683
2,3,11-trifluoroundecane-1-sulfonic acid
CID 134206558
1-amino-2-hydroxynonane-3-sulfonic acid
CID 141131819
potassium;1-fluorooctane;hydride;sulfuric acid
CID 173036344
potassium 2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134207060
potassium 2,3,4,5,12-pentafluorododecane-1-sulfonate
CID 134206749
tetraethylazanium;2,3,4,10-tetrafluorodecane-1-sulfonate
CID 134206650
azane;1-fluorododecane
CID 175529210
heptatriacontane-12-sulfonic acid
CID 175166890

Frequently Asked Questions

What is the IUPAC name of azane;1,10,11-trifluorodotriacontane-12-sulfonic acid?
The IUPAC name of azane;1,10,11-trifluorodotriacontane-12-sulfonic acid (CID 175161770) is azane;1,10,11-trifluorodotriacontane-12-sulfonic acid.
What is the SMILES notation for azane;1,10,11-trifluorodotriacontane-12-sulfonic acid?
The canonical SMILES for azane;1,10,11-trifluorodotriacontane-12-sulfonic acid is CCCCCCCCCCCCCCCCCCCCC(C(F)C(F)CCCCCCCCCF)S(=O)(=O)O.N.
What is the InChIKey of azane;1,10,11-trifluorodotriacontane-12-sulfonic acid?
The InChIKey is VTCJMBMHWMMQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63F3O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-28-31(39(36,37)38)32(35)30(34)27-24-21-18-17-20-23-26-29-33;/h30-32H,2-29H2,1H3,(H,36,37,38);1H3.
What are the key properties of azane;1,10,11-trifluorodotriacontane-12-sulfonic acid?
azane;1,10,11-trifluorodotriacontane-12-sulfonic acid has a molecular weight of 601.95 g/mol, XLogP of 11.60, 31 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,10,11-trifluorodotriacontane-12-sulfonic acid is sourced from PubChem (CID 175161770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).