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

C16H12F3NO4S — CID 69108285

IUPAC2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14(20(23)24)12(7-11)8-25-9-15(21)22/h1-7H,8-9H2,(H,21,22)
InChIKeyRBWNJSXAZYMWIC-UHFFFAOYSA-N
MW371.34 g/mol
LogP4.60
Rot. Bonds6

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

2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid (PubChem CID 69108285) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid
PubChem CID69108285
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14(20(23)24)12(7-11)8-25-9-15(21)22/h1-7H,8-9H2,(H,21,22)
InChIKeyRBWNJSXAZYMWIC-UHFFFAOYSA-N
XLogP4.60
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 54.60
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-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid (CID 69108285) is 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is RBWNJSXAZYMWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c17-16(18,19)13-4-1-10(2-5-13)11-3-6-14(20(23)24)12(7-11)8-25-9-15(21)22/h1-7H,8-9H2,(H,21,22).
What are the key properties of 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid?
2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 371.34 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 69108285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).