[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate

C17H20O4S — CID 10358650

IUPAC[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCC3=CC(=O)CC[C@@]32C)cc1
InChIInChI=1S/C17H20O4S/c1-12-3-6-15(7-4-12)22(19,20)21-16-8-5-13-11-14(18)9-10-17(13,16)2/h3-4,6-7,11,16H,5,8-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyYWPXUQJGLVSIJA-IRXDYDNUSA-N
MW320.41 g/mol
LogP3.16
Rot. Bonds3

About [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate

[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate (PubChem CID 10358650) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
PubChem CID10358650
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCC3=CC(=O)CC[C@@]32C)cc1
InChIInChI=1S/C17H20O4S/c1-12-3-6-15(7-4-12)22(19,20)21-16-8-5-13-11-14(18)9-10-17(13,16)2/h3-4,6-7,11,16H,5,8-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyYWPXUQJGLVSIJA-IRXDYDNUSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate
CID 168720281
4-Oxotridecan-3-yl 4-methylbenzenesulfonate
CID 44216788
5-Oxocyclooctyl 4-methylbenzenesulfonate
CID 88739422
(3-Oxo-1-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 10403596
(2-Oxocyclododecyl) 4-methylbenzenesulfonate
CID 317518
4-oxotridecan-3-yl 4-methylbenzenesulfonate-2,2-D2
CID 44216779
(5,5-Dimethyl-4-oxo-1-phenylhexan-3-yl) 4-methylbenzenesulfonate
CID 122364274
[(8S)-6-oxo-7-oxaspiro[4.5]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 132850186
2-(1-Acetyl-2-oxocyclohexyl)prop-2-enyl 4-methylbenzenesulfonate
CID 134852981
(1-Methyl-2-oxo-3,4,5,8-tetrahydronaphthalen-1-yl)methyl 4-methylbenzenesulfonate
CID 134875516
[(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate
CID 135050508
[(3aR,4R,7aS)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] 4-methylbenzenesulfonate
CID 139187850

Frequently Asked Questions

What is the IUPAC name of [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate (CID 10358650) is [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCC3=CC(=O)CC[C@@]32C)cc1.
What is the InChIKey of [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The InChIKey is YWPXUQJGLVSIJA-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H20O4S/c1-12-3-6-15(7-4-12)22(19,20)21-16-8-5-13-11-14(18)9-10-17(13,16)2/h3-4,6-7,11,16H,5,8-10H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate has a molecular weight of 320.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10358650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).