2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)

C8H14F6N2O6S — CID 86618939

IUPAC2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)C(CN)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H12N2O2S.2C2HF3O2/c1-9(7,8)4(2-5)3-6;2*3-2(4,5)1(6)7/h4H,2-3,5-6H2,1H3;2*(H,6,7)
InChIKeyFMYMLSKBZLIXGZ-UHFFFAOYSA-N
MW380.26 g/mol
LogP-0.42
Rot. Bonds3

About 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)

2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86618939) has the molecular formula C8H14F6N2O6S and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID86618939
Molecular FormulaC8H14F6N2O6S
Molecular Weight380.26 g/mol
Exact Mass380.05
IUPAC Name2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)C(CN)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C4H12N2O2S.2C2HF3O2/c1-9(7,8)4(2-5)3-6;2*3-2(4,5)1(6)7/h4H,2-3,5-6H2,1H3;2*(H,6,7)
InChIKeyFMYMLSKBZLIXGZ-UHFFFAOYSA-N
XLogP-0.42
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) (CID 86618939) is 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) is CS(=O)(=O)C(CN)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FMYMLSKBZLIXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O2S.2C2HF3O2/c1-9(7,8)4(2-5)3-6;2*3-2(4,5)1(6)7/h4H,2-3,5-6H2,1H3;2*(H,6,7).
What are the key properties of 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid)?
2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 380.26 g/mol, XLogP of -0.42, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylpropane-1,3-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86618939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).