(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate

C14H9F3N2O5S — CID 173094933

IUPAC(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)ON=Cc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2O5S/c15-14(16,17)12-8-11(19(20)21)6-7-13(12)25(22,23)24-18-9-10-4-2-1-3-5-10/h1-9H
InChIKeyMVSHLYMWASCKHE-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.35
Rot. Bonds5

About (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate

(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate (PubChem CID 173094933) has the molecular formula C14H9F3N2O5S and a molecular weight of 374.30 g/mol. Its IUPAC name is (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate
PubChem CID173094933
Molecular FormulaC14H9F3N2O5S
Molecular Weight374.30 g/mol
Exact Mass374.02
IUPAC Name(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)ON=Cc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2O5S/c15-14(16,17)12-8-11(19(20)21)6-7-13(12)25(22,23)24-18-9-10-4-2-1-3-5-10/h1-9H
InChIKeyMVSHLYMWASCKHE-UHFFFAOYSA-N
XLogP3.35
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(4-nitrophenyl)ethyl 2-(trifluoromethyl)benzenesulfonate
CID 166570781
(4-nitrophenyl) 4-chloro-2-(trifluoromethyl)benzenesulfonate
CID 7938033
(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile
CID 2324899
ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate
CID 59673988
(NZ)-N-benzylidene-4-nitrobenzenesulfonamide
CID 6045437
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene
CID 175518362
4-nitro-N-pyrrolidin-3-yl-2-(trifluoromethyl)benzenesulfonamide
CID 119967031
N-(3-aminobutyl)-4-nitro-2-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119972561

Frequently Asked Questions

What is the IUPAC name of (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate (CID 173094933) is (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)ON=Cc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate?
The InChIKey is MVSHLYMWASCKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5S/c15-14(16,17)12-8-11(19(20)21)6-7-13(12)25(22,23)24-18-9-10-4-2-1-3-5-10/h1-9H.
What are the key properties of (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate?
(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate has a molecular weight of 374.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 173094933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).