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

C15H10F3NO4S — CID 91879162

IUPAC2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)12-8-10(19(22)23)3-6-13(12)24-11-4-1-9(2-5-11)7-14(20)21/h1-6,8H,7H2,(H,20,21)
InChIKeyVPZQWZMUEPNAJU-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.39
Rot. Bonds5

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

2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid (PubChem CID 91879162) has the molecular formula C15H10F3NO4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
PubChem CID91879162
Molecular FormulaC15H10F3NO4S
Molecular Weight357.31 g/mol
Exact Mass357.03
IUPAC Name2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)12-8-10(19(22)23)3-6-13(12)24-11-4-1-9(2-5-11)7-14(20)21/h1-6,8H,7H2,(H,20,21)
InChIKeyVPZQWZMUEPNAJU-UHFFFAOYSA-N
XLogP4.39
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.39
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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Related Compounds

2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]thio}benzoic acid
CID 2803887
5-Nitro-2-(phenylthio)benzoic acid
CID 238950
2-(2-Carboxyphenyl)sulfanyl-5-nitrobenzoic acid
CID 2824961
{2-[(4-Aminophenyl)sulfanyl]phenyl}acetic acid
CID 827122
2-{[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid
CID 2225590
4-((4-Nitrophenyl)sulfanyl)benzoic acid
CID 12572244
Methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
CID 2802869
2-(5-Fluoro-4-methyl-2-nitrophenylthio)benzoic acid
CID 11358707
[4-Fluoro-2-(4-nitrophenylthio)phenyl] acetic acid
CID 12756952
[2-(4-Aminophenylthio)-4-fluorophenyl]acetic acid
CID 12756953
2-[(4-Nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)benzoic acid
CID 21542109
2-[(3-Fluorophenyl)methylsulfanyl]-5-nitrobenzoic acid
CID 21542288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid (CID 91879162) is 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is VPZQWZMUEPNAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4S/c16-15(17,18)12-8-10(19(22)23)3-6-13(12)24-11-4-1-9(2-5-11)7-14(20)21/h1-6,8H,7H2,(H,20,21).
What are the key properties of 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid?
2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid has a molecular weight of 357.31 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).