3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid

C9H10F9NO4S — CID 10644594

IUPAC3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H10F9NO4S/c1-3(2)4(5(20)21)19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h3-4,19H,1-2H3,(H,20,21)
InChIKeyPAQHHRTYXZCGAN-UHFFFAOYSA-N
MW399.23 g/mol
LogP2.44
Rot. Bonds7

About 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid

3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid (PubChem CID 10644594) has the molecular formula C9H10F9NO4S and a molecular weight of 399.23 g/mol. Its IUPAC name is 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid
PubChem CID10644594
Molecular FormulaC9H10F9NO4S
Molecular Weight399.23 g/mol
Exact Mass399.02
IUPAC Name3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H10F9NO4S/c1-3(2)4(5(20)21)19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h3-4,19H,1-2H3,(H,20,21)
InChIKeyPAQHHRTYXZCGAN-UHFFFAOYSA-N
XLogP2.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid (CID 10644594) is 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid is CC(C)C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid?
The InChIKey is PAQHHRTYXZCGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F9NO4S/c1-3(2)4(5(20)21)19-24(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h3-4,19H,1-2H3,(H,20,21).
What are the key properties of 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid?
3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid has a molecular weight of 399.23 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanoic acid is sourced from PubChem (CID 10644594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).