2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid

C8H6F5NO4S — CID 130405416

IUPAC2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6F5NO4S/c9-19(10,11,12,13)6-1-2-7(14(17)18)5(3-6)4-8(15)16/h1-3H,4H2,(H,15,16)
InChIKeyRHBMNPDBBAUFOA-UHFFFAOYSA-N
MW307.20 g/mol
LogP3.88
Rot. Bonds4

About 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid

2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid (PubChem CID 130405416) has the molecular formula C8H6F5NO4S and a molecular weight of 307.20 g/mol. Its IUPAC name is 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid
PubChem CID130405416
Molecular FormulaC8H6F5NO4S
Molecular Weight307.20 g/mol
Exact Mass306.99
IUPAC Name2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H6F5NO4S/c9-19(10,11,12,13)6-1-2-7(14(17)18)5(3-6)4-8(15)16/h1-3H,4H2,(H,15,16)
InChIKeyRHBMNPDBBAUFOA-UHFFFAOYSA-N
XLogP3.88
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid (CID 130405416) is 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid is O=C(O)Cc1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid?
The InChIKey is RHBMNPDBBAUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F5NO4S/c9-19(10,11,12,13)6-1-2-7(14(17)18)5(3-6)4-8(15)16/h1-3H,4H2,(H,15,16).
What are the key properties of 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid?
2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid has a molecular weight of 307.20 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetic acid is sourced from PubChem (CID 130405416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).