2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid

C10H10FNO6S — CID 112646982

IUPAC2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10FNO6S/c1-6(10(13)14)19(17,18)5-7-2-8(11)4-9(3-7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyRGTBEMILNTUXPU-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.12
Rot. Bonds5

About 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid

2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid (PubChem CID 112646982) has the molecular formula C10H10FNO6S and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
PubChem CID112646982
Molecular FormulaC10H10FNO6S
Molecular Weight291.26 g/mol
Exact Mass291.02
IUPAC Name2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10FNO6S/c1-6(10(13)14)19(17,18)5-7-2-8(11)4-9(3-7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyRGTBEMILNTUXPU-UHFFFAOYSA-N
XLogP1.12
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 112649665
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 43247131
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
CID 66222005
3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
CID 112648773
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid (CID 112646982) is 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid?
The InChIKey is RGTBEMILNTUXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO6S/c1-6(10(13)14)19(17,18)5-7-2-8(11)4-9(3-7)12(15)16/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid?
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 112646982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).