3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium

C9H10F10NO4S+ — CID 87153880

IUPAC3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
SMILESC[N+](F)(CCCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F10NO4S/c1-20(19,4-2-3-5(21)22)25(23,24)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-4H2,1H3/p+1
InChIKeyPPZUFBMOPBBAFE-UHFFFAOYSA-O
MW418.23 g/mol
LogP2.94
Rot. Bonds8

About 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium

3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium (PubChem CID 87153880) has the molecular formula C9H10F10NO4S+ and a molecular weight of 418.23 g/mol. Its IUPAC name is 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
PubChem CID87153880
Molecular FormulaC9H10F10NO4S+
Molecular Weight418.23 g/mol
Exact Mass418.02
IUPAC Name3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
SMILESC[N+](F)(CCCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F10NO4S/c1-20(19,4-2-3-5(21)22)25(23,24)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-4H2,1H3/p+1
InChIKeyPPZUFBMOPBBAFE-UHFFFAOYSA-O
XLogP2.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

C4F9SO2N(C3H7)CH2CH2CH2Cook
CID 131726671
C4F9SO2N(C3H7)CH2CH2CH2Cooch3
CID 131726673
4-[Difluoromethylsulfonyl(methyl)amino]butanoic acid
CID 43151883
4-[Methyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 43172920
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[Propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
4-[Difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829785
4-[Methyl(3,3,3-trifluoropropyl)sulfamoyl]butanoic acid
CID 65535016
4-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83067801
4-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83068099
4-[1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl(propyl)amino]butanoic acid
CID 131726672
2,3,3,4,4-Pentafluoro-4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]-2-(trifluoromethyl)butanoic acid
CID 175368900

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The IUPAC name of 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium (CID 87153880) is 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium.
What is the SMILES notation for 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The canonical SMILES for 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium is C[N+](F)(CCCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
The InChIKey is PPZUFBMOPBBAFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9F10NO4S/c1-20(19,4-2-3-5(21)22)25(23,24)9(17,18)7(12,13)6(10,11)8(14,15)16/h2-4H2,1H3/p+1.
What are the key properties of 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?
3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium has a molecular weight of 418.23 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-fluoro-methyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium is sourced from PubChem (CID 87153880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).