3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid

C11H11F2NO4S — CID 66114367

IUPAC3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H11F2NO4S/c1-6(4-10(15)16)19-9-3-2-7(14(17)18)5-8(9)11(12)13/h2-3,5-6,11H,4H2,1H3,(H,15,16)
InChIKeyYAAIDJGYMMBCTN-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.49
Rot. Bonds6

About 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid

3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid (PubChem CID 66114367) has the molecular formula C11H11F2NO4S and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid
PubChem CID66114367
Molecular FormulaC11H11F2NO4S
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H11F2NO4S/c1-6(4-10(15)16)19-9-3-2-7(14(17)18)5-8(9)11(12)13/h2-3,5-6,11H,4H2,1H3,(H,15,16)
InChIKeyYAAIDJGYMMBCTN-UHFFFAOYSA-N
XLogP3.49
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.49
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 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid (CID 66114367) is 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid?
The InChIKey is YAAIDJGYMMBCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c1-6(4-10(15)16)19-9-3-2-7(14(17)18)5-8(9)11(12)13/h2-3,5-6,11H,4H2,1H3,(H,15,16).
What are the key properties of 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid?
3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid has a molecular weight of 291.27 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-nitrophenyl]sulfanylbutanoic acid is sourced from PubChem (CID 66114367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).