[[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate

C18H11F3N2O6S — CID 143598272

IUPAC[[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)ON=C(c1ccc(O)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H11F3N2O6S/c19-18(20,21)17(13-9-10-15(24)12-6-2-1-5-11(12)13)22-29-30(27,28)16-8-4-3-7-14(16)23(25)26/h1-10,24H
InChIKeyREQXXROPXSAWNG-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.13
Rot. Bonds5

About [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate

[[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate (PubChem CID 143598272) has the molecular formula C18H11F3N2O6S and a molecular weight of 440.36 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
PubChem CID143598272
Molecular FormulaC18H11F3N2O6S
Molecular Weight440.36 g/mol
Exact Mass440.03
IUPAC Name[[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)ON=C(c1ccc(O)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H11F3N2O6S/c19-18(20,21)17(13-9-10-15(24)12-6-2-1-5-11(12)13)22-29-30(27,28)16-8-4-3-7-14(16)23(25)26/h1-10,24H
InChIKeyREQXXROPXSAWNG-UHFFFAOYSA-N
XLogP4.13
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-nitrobenzenesulfonamide
CID 137227565
N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]-2-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 25073859
(5-Ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 2-nitrobenzenesulfonate
CID 171727686
1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol
CID 135443631
1-[[2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylphenyl]iminomethyl]naphthalen-2-ol
CID 137304056
[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
CID 172943199
2-(4-Hydroxynaphthalen-1-yl)-6-nitrobenzenesulfonamide
CID 156761983
1-[(3-Nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol
CID 303170
1-({2-[({2-Nitrophenyl}sulfonyl)oxy]-1-naphthyl}methyl)-2-naphthyl 2-nitrobenzenesulfonate
CID 3092110
[1-(Benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate
CID 4779249
Naphthalen-2-yl 2-nitrobenzene-1-sulfonate
CID 40563113
N'-[1-(1-hydroxy-2-naphthyl)ethylidene]-3-nitrobenzenesulfonohydrazide
CID 135647855

Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate (CID 143598272) is [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)ON=C(c1ccc(O)c2ccccc12)C(F)(F)F.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate?
The InChIKey is REQXXROPXSAWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O6S/c19-18(20,21)17(13-9-10-15(24)12-6-2-1-5-11(12)13)22-29-30(27,28)16-8-4-3-7-14(16)23(25)26/h1-10,24H.
What are the key properties of [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate?
[[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate has a molecular weight of 440.36 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate is sourced from PubChem (CID 143598272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).