2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

C14H8F3NO4S — CID 2225590

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)
InChIKeyMXLQVAQMSZOUEX-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.46
Rot. Bonds4

About 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (PubChem CID 2225590) has the molecular formula C14H8F3NO4S and a molecular weight of 343.28 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
PubChem CID2225590
Molecular FormulaC14H8F3NO4S
Molecular Weight343.28 g/mol
Exact Mass343.01
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8F3NO4S/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)
InChIKeyMXLQVAQMSZOUEX-UHFFFAOYSA-N
XLogP4.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid (CID 2225590) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is O=C(O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
The InChIKey is MXLQVAQMSZOUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO4S/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid has a molecular weight of 343.28 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 2225590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).