[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate

C21H28ClNO7S2 — CID 139914196

IUPAC[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccc(Cl)cc2)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C19H23ClNO3S.C2H6O4S/c1-3-21(13-18(14-21)24-25(2,22)23)19(15-7-5-4-6-8-15)16-9-11-17(20)12-10-16;1-2-6-7(3,4)5/h4-12,18-19H,3,13-14H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyQYFGOBCAEUWJTR-UHFFFAOYSA-M
MW506.04 g/mol
LogP3.11
Rot. Bonds8

About [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate

[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate (PubChem CID 139914196) has the molecular formula C21H28ClNO7S2 and a molecular weight of 506.04 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
PubChem CID139914196
Molecular FormulaC21H28ClNO7S2
Molecular Weight506.04 g/mol
Exact Mass505.10
IUPAC Name[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccc(Cl)cc2)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C19H23ClNO3S.C2H6O4S/c1-3-21(13-18(14-21)24-25(2,22)23)19(15-7-5-4-6-8-15)16-9-11-17(20)12-10-16;1-2-6-7(3,4)5/h4-12,18-19H,3,13-14H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyQYFGOBCAEUWJTR-UHFFFAOYSA-M
XLogP3.11
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.04
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate
CID 139914202
[1-ethyl-1-[(4-methoxyphenyl)-phenylmethyl]azetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate
CID 139914173
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate
CID 139914155
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] 4-methylbenzenesulfonate
CID 139914164
[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate
CID 102620658
dysprosium(3+);ethyl sulfate
CID 57346753
cadmium(2+);ethyl sulfate
CID 57361489
ethyl sulfate;thulium(3+)
CID 25022214
[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87788193
[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87403220
[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 87252176
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate?
The IUPAC name of [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate (CID 139914196) is [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate.
What is the SMILES notation for [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate?
The canonical SMILES for [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate is CCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccc(Cl)cc2)CC(OS(C)(=O)=O)C1.
What is the InChIKey of [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate?
The InChIKey is QYFGOBCAEUWJTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23ClNO3S.C2H6O4S/c1-3-21(13-18(14-21)24-25(2,22)23)19(15-7-5-4-6-8-15)16-9-11-17(20)12-10-16;1-2-6-7(3,4)5/h4-12,18-19H,3,13-14H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate?
[1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate has a molecular weight of 506.04 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)-phenylmethyl]-1-ethylazetidin-1-ium-3-yl] methanesulfonate;ethyl sulfate is sourced from PubChem (CID 139914196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).