(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid

C12H16FNO3S — CID 58691893

IUPAC(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CN[C@@H]1CCc2ccccc21
InChIInChI=1S/C12H16FNO3S/c13-10(8-18(15,16)17)7-14-12-6-5-9-3-1-2-4-11(9)12/h1-4,10,12,14H,5-8H2,(H,15,16,17)/t10-,12+/m0/s1
InChIKeyIWRNKTZJPWQNGX-CMPLNLGQSA-N
MW273.33 g/mol
LogP1.49
Rot. Bonds5

About (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid

(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid (PubChem CID 58691893) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid
PubChem CID58691893
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CN[C@@H]1CCc2ccccc21
InChIInChI=1S/C12H16FNO3S/c13-10(8-18(15,16)17)7-14-12-6-5-9-3-1-2-4-11(9)12/h1-4,10,12,14H,5-8H2,(H,15,16,17)/t10-,12+/m0/s1
InChIKeyIWRNKTZJPWQNGX-CMPLNLGQSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.49
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)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid
CID 58691843
2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propane-1-sulfonic acid
CID 58931844
3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid
CID 58691898
3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid
CID 58691972
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
2-(2,3-dihydro-1H-inden-1-ylamino)-1-phenylethanol
CID 43394134
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
CID 140668931
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanamide
CID 43652107
(2R)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol
CID 97107782
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
1-cyclopentyl-3-(2,3-dihydro-1H-inden-1-ylamino)propan-2-ol
CID 103157324
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid (CID 58691893) is (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](F)CN[C@@H]1CCc2ccccc21.
What is the InChIKey of (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid?
The InChIKey is IWRNKTZJPWQNGX-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H16FNO3S/c13-10(8-18(15,16)17)7-14-12-6-5-9-3-1-2-4-11(9)12/h1-4,10,12,14H,5-8H2,(H,15,16,17)/t10-,12+/m0/s1.
What are the key properties of (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid?
(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid has a molecular weight of 273.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).