2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate

C15H9F12NO6S — CID 21209816

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
SMILESO=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H9F12NO6S/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)6-34-9(29)5-35(32,33)8-4-2-1-3-7(8)28(30)31/h1-4,10H,5-6H2
InChIKeyPJUYDJIBQJWSLN-UHFFFAOYSA-N
MW559.28 g/mol
LogP4.35
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate (PubChem CID 21209816) has the molecular formula C15H9F12NO6S and a molecular weight of 559.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
PubChem CID21209816
Molecular FormulaC15H9F12NO6S
Molecular Weight559.28 g/mol
Exact Mass559.00
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
SMILESO=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H9F12NO6S/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)6-34-9(29)5-35(32,33)8-4-2-1-3-7(8)28(30)31/h1-4,10H,5-6H2
InChIKeyPJUYDJIBQJWSLN-UHFFFAOYSA-N
XLogP4.35
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
CID 21209824
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
CID 3421449
2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate
CID 21209772
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfanylacetate
CID 21209790
1,1,2,2,3,3,4,4-octafluoro-N-[(2-nitrophenyl)sulfonylmethyl]butan-1-amine
CID 4177436
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742213
sodium 1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,4-dioxobutane-2-sulfonate
CID 23669128
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 2781174
2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid
CID 159108968
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
1-ethylsulfonyl-2-nitrobenzene
CID 12646354

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate (CID 21209816) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate is O=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate?
The InChIKey is PJUYDJIBQJWSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F12NO6S/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)6-34-9(29)5-35(32,33)8-4-2-1-3-7(8)28(30)31/h1-4,10H,5-6H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate has a molecular weight of 559.28 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate is sourced from PubChem (CID 21209816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).