[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate

C13H16O4S — CID 58286683

IUPAC[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate
SMILESCC(=O)C[C@@H]1c2ccccc2C[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C13H16O4S/c1-9(14)7-12-11-6-4-3-5-10(11)8-13(12)17-18(2,15)16/h3-6,12-13H,7-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyCOYSLSRGNLHBPG-OLZOCXBDSA-N
MW268.33 g/mol
LogP1.65
Rot. Bonds4

About [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate

[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate (PubChem CID 58286683) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate
PubChem CID58286683
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate
SMILESCC(=O)C[C@@H]1c2ccccc2C[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C13H16O4S/c1-9(14)7-12-11-6-4-3-5-10(11)8-13(12)17-18(2,15)16/h3-6,12-13H,7-8H2,1-2H3/t12-,13+/m1/s1
InChIKeyCOYSLSRGNLHBPG-OLZOCXBDSA-N
XLogP1.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-acetamido-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 87314664
(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-yl) methanesulfonate
CID 15611135
acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one
CID 161496326
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
CID 88682466
[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
CID 59408283
2-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-1-phenylethanone
CID 101099857
(1S,2S)-1-ethyl-2,3-dihydro-1H-inden-2-ol
CID 130811012
[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate
CID 11449504
methyl (1R,2R)-1-phenacyl-2,3-dihydro-1H-indene-2-carboxylate
CID 102418918
2-methoxy-1-(2-methylprop-2-enyl)-1,2,3,4-tetrahydronaphthalene
CID 582364
1-[(1S,2S,3S)-2-acetyl-3-phenyl-2,3-dihydro-1H-inden-1-yl]propan-2-one
CID 101461148

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate?
The IUPAC name of [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate (CID 58286683) is [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate.
What is the SMILES notation for [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate?
The canonical SMILES for [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate is CC(=O)C[C@@H]1c2ccccc2C[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate?
The InChIKey is COYSLSRGNLHBPG-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(14)7-12-11-6-4-3-5-10(11)8-13(12)17-18(2,15)16/h3-6,12-13H,7-8H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate?
[(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate has a molecular weight of 268.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-oxopropyl)-2,3-dihydro-1H-inden-2-yl] methanesulfonate is sourced from PubChem (CID 58286683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).