sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate

C16H11ClF3N2NaO7S — CID 88704196

IUPACsodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C16H12ClF3N2O7S.Na/c17-12-7-9(16(18,19)20)1-4-14(12)29-10-2-3-13(22(24)25)11(8-10)15(23)21-5-6-30(26,27)28;/h1-4,7-8H,5-6H2,(H,21,23)(H,26,27,28);/q;+1/p-1
InChIKeyNMQDLVRKRNRHJD-UHFFFAOYSA-M
MW490.78 g/mol
LogP0.34
Rot. Bonds7

About sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate

sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate (PubChem CID 88704196) has the molecular formula C16H11ClF3N2NaO7S and a molecular weight of 490.78 g/mol. Its IUPAC name is sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate
PubChem CID88704196
Molecular FormulaC16H11ClF3N2NaO7S
Molecular Weight490.78 g/mol
Exact Mass489.98
IUPAC Namesodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C16H12ClF3N2O7S.Na/c17-12-7-9(16(18,19)20)1-4-14(12)29-10-2-3-13(22(24)25)11(8-10)15(23)21-5-6-30(26,27)28;/h1-4,7-8H,5-6H2,(H,21,23)(H,26,27,28);/q;+1/p-1
InChIKeyNMQDLVRKRNRHJD-UHFFFAOYSA-M
XLogP0.34
TPSA138.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.78
LogP ≤ 50.34
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-(2-sulfanylethyl)benzamide
CID 13259765
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide
CID 159704256
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-pyrrolidin-1-ylsulfonylbenzamide
CID 154200630
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
N-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 56639420
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(3,4-dichlorophenyl)sulfamoyl]-2-nitrobenzamide
CID 154187119
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]-2-nitrobenzamide
CID 56616906
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
CID 70506068

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate (CID 88704196) is sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate is O=C(NCCS(=O)(=O)[O-])c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate?
The InChIKey is NMQDLVRKRNRHJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12ClF3N2O7S.Na/c17-12-7-9(16(18,19)20)1-4-14(12)29-10-2-3-13(22(24)25)11(8-10)15(23)21-5-6-30(26,27)28;/h1-4,7-8H,5-6H2,(H,21,23)(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate?
sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate has a molecular weight of 490.78 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]ethanesulfonate is sourced from PubChem (CID 88704196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).