6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one

C15H20O3S — CID 64641999

IUPAC6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H20O3S/c1-12(16)5-2-3-10-19(17,18)15-9-8-13-6-4-7-14(13)11-15/h8-9,11H,2-7,10H2,1H3
InChIKeyGVLUHLPIARIWQC-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.71
Rot. Bonds6

About 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one

6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one (PubChem CID 64641999) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one
PubChem CID64641999
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one
SMILESCC(=O)CCCCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H20O3S/c1-12(16)5-2-3-10-19(17,18)15-9-8-13-6-4-7-14(13)11-15/h8-9,11H,2-7,10H2,1H3
InChIKeyGVLUHLPIARIWQC-UHFFFAOYSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dihydro-1H-inden-5-ylsulfonyl)pentan-2-one
CID 64642185
5-(6-chlorohexylsulfonyl)-2,3-dihydro-1H-indene
CID 62229484
6-butylsulfonyl-1,2,3,4-tetrahydronaphthalene
CID 158665045
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
6-(3,4-dimethylphenyl)sulfonylhexan-2-one
CID 64642717
5-(2,3-dihydro-1H-inden-5-yl)pentan-2-one
CID 64522132
5-(3-azidopropylsulfonyl)-2,3-dihydro-1H-indene
CID 61397011
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylhexan-2-amine
CID 64647032
6-naphthalen-2-ylsulfonylhexan-2-one
CID 64642402
5-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-one
CID 43793468
N-(3-aminopropyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 119406690
3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid
CID 119233149

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one?
The IUPAC name of 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one (CID 64641999) is 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one.
What is the SMILES notation for 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one?
The canonical SMILES for 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one is CC(=O)CCCCS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one?
The InChIKey is GVLUHLPIARIWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-12(16)5-2-3-10-19(17,18)15-9-8-13-6-4-7-14(13)11-15/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one?
6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one has a molecular weight of 280.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-inden-5-ylsulfonyl)hexan-2-one is sourced from PubChem (CID 64641999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).