1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate

C10H11FNO3S- — CID 57048356

IUPAC1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate
SMILESCNc1cc(F)ccc1C(=O)C(C)S(=O)[O-]
InChIInChI=1S/C10H12FNO3S/c1-6(16(14)15)10(13)8-4-3-7(11)5-9(8)12-2/h3-6,12H,1-2H3,(H,14,15)/p-1
InChIKeyXEJRYNNIKATNER-UHFFFAOYSA-M
MW244.27 g/mol
LogP1.32
Rot. Bonds4

About 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate

1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate (PubChem CID 57048356) has the molecular formula C10H11FNO3S- and a molecular weight of 244.27 g/mol. Its IUPAC name is 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate.

Molecular Properties

Compound Name1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate
PubChem CID57048356
Molecular FormulaC10H11FNO3S-
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate
SMILESCNc1cc(F)ccc1C(=O)C(C)S(=O)[O-]
InChIInChI=1S/C10H12FNO3S/c1-6(16(14)15)10(13)8-4-3-7(11)5-9(8)12-2/h3-6,12H,1-2H3,(H,14,15)/p-1
InChIKeyXEJRYNNIKATNER-UHFFFAOYSA-M
XLogP1.32
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone
CID 19978465
(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal
CID 143375987
2-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]sulfinyl-N-methylacetamide
CID 114232235
2-chloro-4-fluoro-N-methylaniline
CID 21161232
2-(ethylsulfinylamino)-4-fluorobenzoic acid
CID 131165546
2-chloro-4-fluoro-N-(3-oxobutan-2-yl)benzamide
CID 64997029
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510
2-(2-chloro-5-fluoroanilino)-N-methylpropanamide
CID 107528161
N-(2-chloro-4-fluorophenyl)-5-methyl-2-(methylamino)benzamide
CID 62511235
2-chloro-N-(2,5-difluorophenyl)-4-fluorobenzamide
CID 26361023
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
4-fluoro-2-(methylsulfamoylamino)benzoic acid
CID 114805322

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate?
The IUPAC name of 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate (CID 57048356) is 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate.
What is the SMILES notation for 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate?
The canonical SMILES for 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate is CNc1cc(F)ccc1C(=O)C(C)S(=O)[O-].
What is the InChIKey of 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate?
The InChIKey is XEJRYNNIKATNER-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12FNO3S/c1-6(16(14)15)10(13)8-4-3-7(11)5-9(8)12-2/h3-6,12H,1-2H3,(H,14,15)/p-1.
What are the key properties of 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate?
1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate has a molecular weight of 244.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate is sourced from PubChem (CID 57048356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).