2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C14H7F3N2O6S — CID 2803887

IUPAC2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7F3N2O6S/c15-14(16,17)7-5-9(18(22)23)12(10(6-7)19(24)25)26-11-4-2-1-3-8(11)13(20)21/h1-6H,(H,20,21)
InChIKeyIKWFQXGEZRZQLT-UHFFFAOYSA-N
MW388.28 g/mol
LogP4.37
Rot. Bonds5

About 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 2803887) has the molecular formula C14H7F3N2O6S and a molecular weight of 388.28 g/mol. Its IUPAC name is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID2803887
Molecular FormulaC14H7F3N2O6S
Molecular Weight388.28 g/mol
Exact Mass388.00
IUPAC Name2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H7F3N2O6S/c15-14(16,17)7-5-9(18(22)23)12(10(6-7)19(24)25)26-11-4-2-1-3-8(11)13(20)21/h1-6H,(H,20,21)
InChIKeyIKWFQXGEZRZQLT-UHFFFAOYSA-N
XLogP4.37
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzoic acid
CID 706203
4-[(2,4-Dinitrophenyl)sulfonyl]benzoic acid
CID 4055330
2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
CID 689076
4-Methylthio-3-nitrobenzoic acid
CID 542531
4-[(2-Carboxyphenyl)sulfonyl]-3-nitrobenzoic acid
CID 3308292
2-(Benzylsulfanyl)-3,5-dinitrobenzoic acid
CID 2755028
5-Nitro-2-(phenylthio)benzoic acid
CID 238950
3-Nitro-4-[(trifluoromethyl)sulfonyl]benzoic acid
CID 20715686
4-[(3-Methylbutyl)sulfanyl]-3-nitrobenzoic acid
CID 2103934
3-Nitro-4-(phenylsulfonyl)benzoic acid
CID 371685
2-[2-(3-Nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2807541

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 2803887) is 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is IKWFQXGEZRZQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O6S/c15-14(16,17)7-5-9(18(22)23)12(10(6-7)19(24)25)26-11-4-2-1-3-8(11)13(20)21/h1-6H,(H,20,21).
What are the key properties of 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 388.28 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 2803887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).