[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate

C17H23NO4S — CID 54099582

IUPAC[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC[C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1
InChIInChI=1S/C17H23NO4S/c1-23(20,21)22-16-8-7-15-12-18(10-9-14(15)11-16)17(19)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3/t14-,15+,16?/m0/s1
InChIKeyMZPOTPHEMWOEFI-QMRHZFGWSA-N
MW337.44 g/mol
LogP2.29
Rot. Bonds3

About [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate

[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate (PubChem CID 54099582) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate.

Molecular Properties

Compound Name[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
PubChem CID54099582
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC[C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1
InChIInChI=1S/C17H23NO4S/c1-23(20,21)22-16-8-7-15-12-18(10-9-14(15)11-16)17(19)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3/t14-,15+,16?/m0/s1
InChIKeyMZPOTPHEMWOEFI-QMRHZFGWSA-N
XLogP2.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate with MolForge

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Related Compounds

(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 19438912
(1-benzoyl-6-methylpiperidin-3-yl) methanesulfonate
CID 144697951
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
[(3R)-1-(4-iodobenzoyl)pyrrolidin-3-yl] methanesulfonate;(4-iodophenyl)-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 158534156
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 70057116
[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
CID 76732378
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 91910268
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
[1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate
CID 54556780

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate?
The IUPAC name of [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate (CID 54099582) is [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate.
What is the SMILES notation for [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate?
The canonical SMILES for [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate is CS(=O)(=O)OC1CC[C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1.
What is the InChIKey of [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate?
The InChIKey is MZPOTPHEMWOEFI-QMRHZFGWSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-23(20,21)22-16-8-7-15-12-18(10-9-14(15)11-16)17(19)13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3/t14-,15+,16?/m0/s1.
What are the key properties of [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate?
[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate has a molecular weight of 337.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate is sourced from PubChem (CID 54099582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).