2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C12H11F5O4S — CID 129070332

IUPAC2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(OC1CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H11F5O4S/c13-11(14,15)10(12(16,17)22(18,19)20)21-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2,(H,18,19,20)
InChIKeyQNEATLALECEMGT-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.10
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 129070332) has the molecular formula C12H11F5O4S and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID129070332
Molecular FormulaC12H11F5O4S
Molecular Weight346.27 g/mol
Exact Mass346.03
IUPAC Name2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(OC1CCc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H11F5O4S/c13-11(14,15)10(12(16,17)22(18,19)20)21-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2,(H,18,19,20)
InChIKeyQNEATLALECEMGT-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1H-inden-2-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070339
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 102721883
(2R,3R)-2-(2,3-dihydro-1H-inden-1-yloxy)-3-hydroxybutanedioic acid
CID 102059267
2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 87208246
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840
3,3,3-trifluoro-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-1-amine
CID 43752930
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
1-(2,3-dihydro-1H-inden-1-yloxymethoxy)-2,3-dihydro-1H-indene
CID 70037925
3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
CID 19028100
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 176635040
[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 101249884

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 129070332) is 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(OC1CCc2ccccc21)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is QNEATLALECEMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O4S/c13-11(14,15)10(12(16,17)22(18,19)20)21-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2,(H,18,19,20).
What are the key properties of 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 346.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129070332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).