[(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate

C14H16O4S — CID 173328150

IUPAC[(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate
SMILESCC=CC[C@H]1Cc2ccc(OS(C)(=O)=O)cc2C1=O
InChIInChI=1S/C14H16O4S/c1-3-4-5-11-8-10-6-7-12(18-19(2,16)17)9-13(10)14(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m0/s1
InChIKeyLLDQDLNXWAWAEL-NSHDSACASA-N
MW280.35 g/mol
LogP2.35
Rot. Bonds4

About [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate

[(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate (PubChem CID 173328150) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate
PubChem CID173328150
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name[(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate
SMILESCC=CC[C@H]1Cc2ccc(OS(C)(=O)=O)cc2C1=O
InChIInChI=1S/C14H16O4S/c1-3-4-5-11-8-10-6-7-12(18-19(2,16)17)9-13(10)14(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m0/s1
InChIKeyLLDQDLNXWAWAEL-NSHDSACASA-N
XLogP2.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

6-Methoxy-2-methyl-2,3-dihydro-1H-inden-1-one
CID 231178
6-Hydroxy-1-indanone
CID 7020659
5-Hydroxy-3-methyl-1-indanone
CID 590299
1-Indanone, 5-hydroxy-2-methyl-
CID 209853
Sodium 2-methyl-1-oxo-2,3-dihydro-1H-inden-5-olate
CID 23681635
6-Hydroxy-3,3-dimethyl-2,3-dihydro-1H-inden-1-one
CID 19365899
(1-Oxo-2,3-dihydroinden-4-yl) sulfamate
CID 10537275
(1-Oxo-2,3-dihydroinden-5-yl) sulfamate
CID 10561262
(3-Oxo-1,2-dihydroinden-5-yl) sulfamate
CID 10727996
(5,8-Dioxonaphthalen-2-yl) methanesulfonate
CID 164629170
4-Acetyl-3-methylphenyl trifluoromethanesulfonate
CID 11482935
[(8R,9S,13S,14S)-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 178324109

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate?
The IUPAC name of [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate (CID 173328150) is [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate.
What is the SMILES notation for [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate?
The canonical SMILES for [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate is CC=CC[C@H]1Cc2ccc(OS(C)(=O)=O)cc2C1=O.
What is the InChIKey of [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate?
The InChIKey is LLDQDLNXWAWAEL-NSHDSACASA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-4-5-11-8-10-6-7-12(18-19(2,16)17)9-13(10)14(11)15/h3-4,6-7,9,11H,5,8H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate?
[(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate has a molecular weight of 280.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-but-2-enyl-3-oxo-1,2-dihydroinden-5-yl] methanesulfonate is sourced from PubChem (CID 173328150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).