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

C10H12F9NO4S — CID 10525761

IUPAC4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid
SMILESCC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F9NO4S/c1-4(2)3-5(6(21)22)20-25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h4-5,20H,3H2,1-2H3,(H,21,22)
InChIKeyREMMIXGQFWFZRR-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.83
Rot. Bonds8

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

4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid (PubChem CID 10525761) has the molecular formula C10H12F9NO4S and a molecular weight of 413.26 g/mol. Its IUPAC name is 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid
PubChem CID10525761
Molecular FormulaC10H12F9NO4S
Molecular Weight413.26 g/mol
Exact Mass413.03
IUPAC Name4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid
SMILESCC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F9NO4S/c1-4(2)3-5(6(21)22)20-25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h4-5,20H,3H2,1-2H3,(H,21,22)
InChIKeyREMMIXGQFWFZRR-UHFFFAOYSA-N
XLogP2.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 91014038
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid (CID 10525761) is 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid is CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid?
The InChIKey is REMMIXGQFWFZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9NO4S/c1-4(2)3-5(6(21)22)20-25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h4-5,20H,3H2,1-2H3,(H,21,22).
What are the key properties of 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid?
4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid has a molecular weight of 413.26 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid is sourced from PubChem (CID 10525761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).