2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid

C11H16FNO3S — CID 58692033

IUPAC2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid
SMILESC[C@@H](NCC(F)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H16FNO3S/c1-9(10-5-3-2-4-6-10)13-7-11(12)8-17(14,15)16/h2-6,9,11,13H,7-8H2,1H3,(H,14,15,16)/t9-,11?/m1/s1
InChIKeyIECKBGCHSZQXRN-BFHBGLAWSA-N
MW261.32 g/mol
LogP1.56
Rot. Bonds6

About 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid

2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid (PubChem CID 58692033) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid
PubChem CID58692033
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid
SMILESC[C@@H](NCC(F)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H16FNO3S/c1-9(10-5-3-2-4-6-10)13-7-11(12)8-17(14,15)16/h2-6,9,11,13H,7-8H2,1H3,(H,14,15,16)/t9-,11?/m1/s1
InChIKeyIECKBGCHSZQXRN-BFHBGLAWSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid
CID 58692015
2-fluoro-3-hydroxysulfanyl-N-(1-phenylethyl)propan-1-amine
CID 143236248
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1,4-bis(1-phenylethylamino)butane-2,3-diol
CID 20833353
2-phenylpropane-1-sulfonic acid
CID 18989058
(1S)-1-phenyl-2-(1-phenylethylamino)ethanol
CID 70464051
1-phenyl-2-(1-phenylethylamino)ethanol
CID 4665183
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
2-methyl-N-[(1R)-1-phenylethyl]-3-[[(1S)-1-phenylethyl]amino]propanamide
CID 102214409
1,1,1-trifluoro-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954039
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid?
The IUPAC name of 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid (CID 58692033) is 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid is C[C@@H](NCC(F)CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid?
The InChIKey is IECKBGCHSZQXRN-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-9(10-5-3-2-4-6-10)13-7-11(12)8-17(14,15)16/h2-6,9,11,13H,7-8H2,1H3,(H,14,15,16)/t9-,11?/m1/s1.
What are the key properties of 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid?
2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid has a molecular weight of 261.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58692033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).