[(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate

C18H22O4S — CID 135050508

IUPAC[(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]23CCCCC2=CC(=O)CC3)cc1
InChIInChI=1S/C18H22O4S/c1-14-5-7-17(8-6-14)23(20,21)22-13-18-10-3-2-4-15(18)12-16(19)9-11-18/h5-8,12H,2-4,9-11,13H2,1H3/t18-/m0/s1
InChIKeyQANRUKPFWFLANX-SFHVURJKSA-N
MW334.44 g/mol
LogP3.55
Rot. Bonds4

About [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate

[(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate (PubChem CID 135050508) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate
PubChem CID135050508
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name[(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]23CCCCC2=CC(=O)CC3)cc1
InChIInChI=1S/C18H22O4S/c1-14-5-7-17(8-6-14)23(20,21)22-13-18-10-3-2-4-15(18)12-16(19)9-11-18/h5-8,12H,2-4,9-11,13H2,1H3/t18-/m0/s1
InChIKeyQANRUKPFWFLANX-SFHVURJKSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[3-(3-Methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] 4-methylbenzenesulfonate
CID 60143791
4-Oxocyclohexyl 4-methylbenzenesulfonate
CID 282076
(11,11,11-Trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
(S)-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-en-1-yl 4-methylbenzenesulfonate
CID 168720281
Ethanone, 2-[[(4-methylphenyl)sulfonyl]oxy]-1-phenyl-
CID 9814528
(4-Oxocyclohexyl)methyl 4-methylbenzenesulfonate
CID 287433
4-Oxotridecan-3-yl 4-methylbenzenesulfonate
CID 44216788
(11,11,11-Trifluoro-9-oxoundecyl) 4-methylbenzenesulfonate
CID 135066525
(4-Fluoro-7-oxooctyl) 4-methylbenzenesulfonate
CID 154713613
(13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl 4-methylbenzenesulfonate
CID 2825501
Cyclohexanone, 3-(hydroxymethyl)-, p-toluenesulfonate
CID 573550
1-Propanone, 2-[[(4-methylphenyl)sulfonyl]oxy]-1-phenyl-
CID 9857635

Frequently Asked Questions

What is the IUPAC name of [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate (CID 135050508) is [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]23CCCCC2=CC(=O)CC3)cc1.
What is the InChIKey of [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QANRUKPFWFLANX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22O4S/c1-14-5-7-17(8-6-14)23(20,21)22-13-18-10-3-2-4-15(18)12-16(19)9-11-18/h5-8,12H,2-4,9-11,13H2,1H3/t18-/m0/s1.
What are the key properties of [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate?
[(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 334.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135050508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).