2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid

C15H10F3NO4S — CID 91879161

IUPAC2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)12-7-9(8-14(20)21)1-6-13(12)24-11-4-2-10(3-5-11)19(22)23/h1-7H,8H2,(H,20,21)
InChIKeyYAZPIMPTCLYPGY-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.39
Rot. Bonds5

About 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid

2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 91879161) has the molecular formula C15H10F3NO4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID91879161
Molecular FormulaC15H10F3NO4S
Molecular Weight357.31 g/mol
Exact Mass357.03
IUPAC Name2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)12-7-9(8-14(20)21)1-6-13(12)24-11-4-2-10(3-5-11)19(22)23/h1-7H,8H2,(H,20,21)
InChIKeyYAZPIMPTCLYPGY-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-Nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid
CID 2225590
4-((4-Nitrophenyl)sulfanyl)benzoic acid
CID 12572244
[4-Fluoro-2-(4-nitrophenylthio)phenyl] acetic acid
CID 12756952
2-[(4-Nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)benzoic acid
CID 21542109
4-[(4-Nitrophenyl)methylsulfanyl]-3-(trifluoromethyl)benzoic acid
CID 21542547
2-[3-Methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 25259652
2-[4-Nitro-2-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 53896358
(3-Methylsulfanyl-5-trifluoromethyl-phenyl)-(4-nitro-2-trifluoromethyl-phenylsulfanyl)-acetic acid methyl ester
CID 59713021
5-Fluoro-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 63672473
3-Nitrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 85523020
3-(5-Nitro-2-phenylsulfanylphenyl)-2-oxopropanoic acid
CID 134869387
3-[2-(4-Methylphenyl)sulfanyl-5-nitrophenyl]-2-oxopropanoic acid
CID 134869388

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid (CID 91879161) is 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is YAZPIMPTCLYPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4S/c16-15(17,18)12-7-9(8-14(20)21)1-6-13(12)24-11-4-2-10(3-5-11)19(22)23/h1-7H,8H2,(H,20,21).
What are the key properties of 2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid?
2-[4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]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-nitrophenyl)sulfanyl-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 91879161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).