[(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate

C22H29NO5S — CID 145271692

IUPAC[(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate
SMILESCOc1ccc([C@H](C)[N+]2([O-])CCC([C@H](C)OS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H29NO5S/c1-16-5-11-22(12-6-16)29(25,26)28-18(3)20-13-14-23(24,15-20)17(2)19-7-9-21(27-4)10-8-19/h5-12,17-18,20H,13-15H2,1-4H3/t17-,18-,20?,23?/m0/s1
InChIKeyOFSJUDHTBLDFLC-NEPPSICNSA-N
MW419.54 g/mol
LogP4.19
Rot. Bonds7

About [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate

[(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate (PubChem CID 145271692) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate
PubChem CID145271692
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Name[(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate
SMILESCOc1ccc([C@H](C)[N+]2([O-])CCC([C@H](C)OS(=O)(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C22H29NO5S/c1-16-5-11-22(12-6-16)29(25,26)28-18(3)20-13-14-23(24,15-20)17(2)19-7-9-21(27-4)10-8-19/h5-12,17-18,20H,13-15H2,1-4H3/t17-,18-,20?,23?/m0/s1
InChIKeyOFSJUDHTBLDFLC-NEPPSICNSA-N
XLogP4.19
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[bis(4-methoxyphenyl)methyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914169
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914191
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
1-cyclohexyloxyethyl 4-methylbenzenesulfonate
CID 20505092
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
[[cyano-(4-methoxyphenyl)methyl]amino] 4-methylbenzenesulfonate
CID 151994611
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate (CID 145271692) is [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate is COc1ccc([C@H](C)[N+]2([O-])CCC([C@H](C)OS(=O)(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is OFSJUDHTBLDFLC-NEPPSICNSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-16-5-11-22(12-6-16)29(25,26)28-18(3)20-13-14-23(24,15-20)17(2)19-7-9-21(27-4)10-8-19/h5-12,17-18,20H,13-15H2,1-4H3/t17-,18-,20?,23?/m0/s1.
What are the key properties of [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate?
[(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 419.54 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxidopyrrolidin-1-ium-3-yl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 145271692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).