1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate

C9H15F2N2O5S- — CID 58332629

IUPAC1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate
SMILESCCC(C)C(=O)NCCNC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H16F2N2O5S/c1-3-6(2)7(14)12-4-5-13-8(15)9(10,11)19(16,17)18/h6H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17,18)/p-1
InChIKeyOFSXMNORUCXJTH-UHFFFAOYSA-M
MW301.29 g/mol
LogP-0.60
Rot. Bonds7

About 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate

1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate (PubChem CID 58332629) has the molecular formula C9H15F2N2O5S- and a molecular weight of 301.29 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate
PubChem CID58332629
Molecular FormulaC9H15F2N2O5S-
Molecular Weight301.29 g/mol
Exact Mass301.07
IUPAC Name1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate
SMILESCCC(C)C(=O)NCCNC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H16F2N2O5S/c1-3-6(2)7(14)12-4-5-13-8(15)9(10,11)19(16,17)18/h6H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17,18)/p-1
InChIKeyOFSXMNORUCXJTH-UHFFFAOYSA-M
XLogP-0.60
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate (CID 58332629) is 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate is CCC(C)C(=O)NCCNC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate?
The InChIKey is OFSXMNORUCXJTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16F2N2O5S/c1-3-6(2)7(14)12-4-5-13-8(15)9(10,11)19(16,17)18/h6H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17,18)/p-1.
What are the key properties of 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate?
1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate has a molecular weight of 301.29 g/mol, XLogP of -0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonate is sourced from PubChem (CID 58332629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).