1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid

C9H16F2N2O5S — CID 58332630

IUPAC1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid
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)
InChIKeyOFSXMNORUCXJTH-UHFFFAOYSA-N
MW302.30 g/mol
LogP-0.25
Rot. Bonds7

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

1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid (PubChem CID 58332630) has the molecular formula C9H16F2N2O5S and a molecular weight of 302.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid
PubChem CID58332630
Molecular FormulaC9H16F2N2O5S
Molecular Weight302.30 g/mol
Exact Mass302.07
IUPAC Name1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid
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)
InChIKeyOFSXMNORUCXJTH-UHFFFAOYSA-N
XLogP-0.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid (CID 58332630) is 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid 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-oxoethanesulfonic acid?
The InChIKey is OFSXMNORUCXJTH-UHFFFAOYSA-N. 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).
What are the key properties of 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid has a molecular weight of 302.30 g/mol, XLogP of -0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-methylbutanoylamino)ethylamino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 58332630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).