1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide

C18H10F6N2O7S2 — CID 19073284

IUPAC1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C18H10F6N2O7S2/c19-17(20,21)34(29,30)26(35(31,32)18(22,23)24)15-8-6-13(25(27)28)10-16(15)33-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H
InChIKeyRDGRBBHKAKGVIB-UHFFFAOYSA-N
MW544.41 g/mol
LogP5.05
Rot. Bonds6

About 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 19073284) has the molecular formula C18H10F6N2O7S2 and a molecular weight of 544.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID19073284
Molecular FormulaC18H10F6N2O7S2
Molecular Weight544.41 g/mol
Exact Mass543.98
IUPAC Name1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C18H10F6N2O7S2/c19-17(20,21)34(29,30)26(35(31,32)18(22,23)24)15-8-6-13(25(27)28)10-16(15)33-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H
InChIKeyRDGRBBHKAKGVIB-UHFFFAOYSA-N
XLogP5.05
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11704440
2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11684883
1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11554451
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate
CID 139758682
1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809
naphthalen-2-yl nitrate
CID 13161391
naphthalen-2-yl 3-nitrobenzoate
CID 591453
azanide;methylsulfonyl-(4-nitro-2-phenoxyphenyl)azanide;platinum
CID 153281757
N-(4-nitro-2-phenoxyphenyl)sulfamoyl iodide
CID 142985344

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 19073284) is 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is O=[N+]([O-])c1ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c(Oc2ccc3ccccc3c2)c1.
What is the InChIKey of 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is RDGRBBHKAKGVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2O7S2/c19-17(20,21)34(29,30)26(35(31,32)18(22,23)24)15-8-6-13(25(27)28)10-16(15)33-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H.
What are the key properties of 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 544.41 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 19073284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).