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

C12H15F2NO3S — CID 58691972

IUPAC3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CN[C@H]1CCc2ccccc21
InChIInChI=1S/C12H15F2NO3S/c13-12(14,8-19(16,17)18)7-15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,15H,5-8H2,(H,16,17,18)/t11-/m0/s1
InChIKeyBDNFZFZCLMILEK-NSHDSACASA-N
MW291.32 g/mol
LogP1.79
Rot. Bonds5

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

3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid (PubChem CID 58691972) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid
PubChem CID58691972
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CN[C@H]1CCc2ccccc21
InChIInChI=1S/C12H15F2NO3S/c13-12(14,8-19(16,17)18)7-15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,15H,5-8H2,(H,16,17,18)/t11-/m0/s1
InChIKeyBDNFZFZCLMILEK-NSHDSACASA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.79
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

3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid
CID 58691898
N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-inden-1-amine
CID 24702173
3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfinic acid
CID 58691871
(2S)-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid
CID 58691843
(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-fluoropropane-1-sulfonic acid
CID 58691893
2-(2,3-dihydro-1H-inden-1-ylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60702700
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
CID 140668931
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
methyl 3-(2,3-dihydro-1H-inden-1-ylamino)-2-hydroxy-2-methylpropanoate
CID 113436484
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 14511478
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid (CID 58691972) is 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CN[C@H]1CCc2ccccc21.
What is the InChIKey of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is BDNFZFZCLMILEK-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F2NO3S/c13-12(14,8-19(16,17)18)7-15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,15H,5-8H2,(H,16,17,18)/t11-/m0/s1.
What are the key properties of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid?
3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 291.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).