[butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C9H8F9NO5S — CID 88963780

IUPAC[butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC(=O)N(C=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NO5S/c1-2-3-5(21)19(4-20)24-25(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h4H,2-3H2,1H3
InChIKeyDDLKSSFGIISKMU-UHFFFAOYSA-N
MW413.21 g/mol
LogP2.46
Rot. Bonds8

About [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 88963780) has the molecular formula C9H8F9NO5S and a molecular weight of 413.21 g/mol. Its IUPAC name is [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID88963780
Molecular FormulaC9H8F9NO5S
Molecular Weight413.21 g/mol
Exact Mass413.00
IUPAC Name[butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC(=O)N(C=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NO5S/c1-2-3-5(21)19(4-20)24-25(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h4H,2-3H2,1H3
InChIKeyDDLKSSFGIISKMU-UHFFFAOYSA-N
XLogP2.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-formyl-N-methoxybutanamide
CID 89360816
[butanoyl(formyl)amino] hydrogen carbonate
CID 123497102
[butanoyl(formyl)amino] 2-aminoacetate
CID 142359847
[(Z)-6-oxohept-1-enyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 24755177
N,N-diethylethanamine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 170852082
ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate
CID 139990724
[1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139912240
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate
CID 174948160
[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139912239
[decyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102566
[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102433

Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 88963780) is [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCC(=O)N(C=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is DDLKSSFGIISKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F9NO5S/c1-2-3-5(21)19(4-20)24-25(22,23)9(17,18)7(12,13)6(10,11)8(14,15)16/h4H,2-3H2,1H3.
What are the key properties of [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 413.21 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 88963780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).