(2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid

C13H18FNO3S — CID 24939687

IUPAC(2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@H](F)CNC1CCc2ccccc2C1
InChIInChI=1S/C13H18FNO3S/c14-12(9-19(16,17)18)8-15-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,12-13,15H,5-9H2,(H,16,17,18)/t12-,13?/m1/s1
InChIKeyAOOGQVPSGWLOJX-PZORYLMUSA-N
MW287.36 g/mol
LogP1.36
Rot. Bonds5

About (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid

(2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid (PubChem CID 24939687) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid
PubChem CID24939687
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name(2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@H](F)CNC1CCc2ccccc2C1
InChIInChI=1S/C13H18FNO3S/c14-12(9-19(16,17)18)8-15-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,12-13,15H,5-9H2,(H,16,17,18)/t12-,13?/m1/s1
InChIKeyAOOGQVPSGWLOJX-PZORYLMUSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid (CID 24939687) is (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid is O=S(=O)(O)C[C@H](F)CNC1CCc2ccccc2C1.
What is the InChIKey of (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid?
The InChIKey is AOOGQVPSGWLOJX-PZORYLMUSA-N. The full InChI is InChI=1S/C13H18FNO3S/c14-12(9-19(16,17)18)8-15-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,12-13,15H,5-9H2,(H,16,17,18)/t12-,13?/m1/s1.
What are the key properties of (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid?
(2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid has a molecular weight of 287.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 24939687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).