2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid

C17H11F6NO4S2 — CID 25259652

IUPAC2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESCSc1cc(C(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F6NO4S2/c1-29-11-5-8(4-9(6-11)16(18,19)20)14(15(25)26)30-13-3-2-10(24(27)28)7-12(13)17(21,22)23/h2-7,14H,1H3,(H,25,26)
InChIKeyGYPLVTOHFYGAFT-UHFFFAOYSA-N
MW471.40 g/mol
LogP6.27
Rot. Bonds6

About 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid

2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 25259652) has the molecular formula C17H11F6NO4S2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID25259652
Molecular FormulaC17H11F6NO4S2
Molecular Weight471.40 g/mol
Exact Mass471.00
IUPAC Name2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESCSc1cc(C(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F6NO4S2/c1-29-11-5-8(4-9(6-11)16(18,19)20)14(15(25)26)30-13-3-2-10(24(27)28)7-12(13)17(21,22)23/h2-7,14H,1H3,(H,25,26)
InChIKeyGYPLVTOHFYGAFT-UHFFFAOYSA-N
XLogP6.27
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid (CID 25259652) is 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid is CSc1cc(C(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is GYPLVTOHFYGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO4S2/c1-29-11-5-8(4-9(6-11)16(18,19)20)14(15(25)26)30-13-3-2-10(24(27)28)7-12(13)17(21,22)23/h2-7,14H,1H3,(H,25,26).
What are the key properties of 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid?
2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 471.40 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 25259652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).