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

C15H8F12N2O8S — CID 21209824

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H8F12N2O8S/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)5-37-9(30)4-38(35,36)8-2-1-6(28(31)32)3-7(8)29(33)34/h1-3,10H,4-5H2
InChIKeyGVJWHYJOKBTDKV-UHFFFAOYSA-N
MW604.28 g/mol
LogP4.26
Rot. Bonds12

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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate (PubChem CID 21209824) has the molecular formula C15H8F12N2O8S and a molecular weight of 604.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
PubChem CID21209824
Molecular FormulaC15H8F12N2O8S
Molecular Weight604.28 g/mol
Exact Mass603.98
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H8F12N2O8S/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)5-37-9(30)4-38(35,36)8-2-1-6(28(31)32)3-7(8)29(33)34/h1-3,10H,4-5H2
InChIKeyGVJWHYJOKBTDKV-UHFFFAOYSA-N
XLogP4.26
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrophenyl)sulfonylacetate
CID 21209816
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
4-O-(3-nitrophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742213
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 2781174
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
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
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate
CID 3422672
2-(2,4-dinitrophenyl)sulfonyl-1-(4-methylpiperazin-1-yl)ethanone
CID 2133711
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250398
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
1-[(E)-4-chlorobut-2-enyl]sulfonyl-2,4-dinitrobenzene
CID 5382603

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate (CID 21209824) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate is O=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1[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-(2,4-dinitrophenyl)sulfonylacetate?
The InChIKey is GVJWHYJOKBTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F12N2O8S/c16-10(17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)5-37-9(30)4-38(35,36)8-2-1-6(28(31)32)3-7(8)29(33)34/h1-3,10H,4-5H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate has a molecular weight of 604.28 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2,4-dinitrophenyl)sulfonylacetate is sourced from PubChem (CID 21209824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).