6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)

C13H23F6NO7S — CID 87415779

IUPAC6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(N)CCC(C(C)(C)C)S(=O)(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H21NO3S.2C2HF3O2/c1-7(10)5-6-8(9(2,3)4)14(11,12)13;2*3-2(4,5)1(6)7/h7-8H,5-6,10H2,1-4H3,(H,11,12,13);2*(H,6,7)
InChIKeyZDSXHNMODVCWCC-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.68
Rot. Bonds4

About 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)

6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87415779) has the molecular formula C13H23F6NO7S and a molecular weight of 451.38 g/mol. Its IUPAC name is 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87415779
Molecular FormulaC13H23F6NO7S
Molecular Weight451.38 g/mol
Exact Mass451.11
IUPAC Name6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(N)CCC(C(C)(C)C)S(=O)(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H21NO3S.2C2HF3O2/c1-7(10)5-6-8(9(2,3)4)14(11,12)13;2*3-2(4,5)1(6)7/h7-8H,5-6,10H2,1-4H3,(H,11,12,13);2*(H,6,7)
InChIKeyZDSXHNMODVCWCC-UHFFFAOYSA-N
XLogP2.68
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid) (CID 87415779) is 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid) is CC(N)CCC(C(C)(C)C)S(=O)(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZDSXHNMODVCWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S.2C2HF3O2/c1-7(10)5-6-8(9(2,3)4)14(11,12)13;2*3-2(4,5)1(6)7/h7-8H,5-6,10H2,1-4H3,(H,11,12,13);2*(H,6,7).
What are the key properties of 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)?
6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 451.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87415779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).