(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate

C21H29NO7S2 — CID 139914202

IUPAC(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccccc2)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C19H24NO3S.C2H6O4S/c1-3-20(14-18(15-20)23-24(2,21)22)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-2-6-7(3,4)5/h4-13,18-19H,3,14-15H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyOXNXAPORZPEXLR-UHFFFAOYSA-M
MW471.60 g/mol
LogP2.45
Rot. Bonds8

About (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate

(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate (PubChem CID 139914202) has the molecular formula C21H29NO7S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate.

Molecular Properties

Compound Name(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate
PubChem CID139914202
Molecular FormulaC21H29NO7S2
Molecular Weight471.60 g/mol
Exact Mass471.14
IUPAC Name(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccccc2)CC(OS(C)(=O)=O)C1
InChIInChI=1S/C19H24NO3S.C2H6O4S/c1-3-20(14-18(15-20)23-24(2,21)22)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-2-6-7(3,4)5/h4-13,18-19H,3,14-15H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyOXNXAPORZPEXLR-UHFFFAOYSA-M
XLogP2.45
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate?
The IUPAC name of (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate (CID 139914202) is (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate.
What is the SMILES notation for (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate?
The canonical SMILES for (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate is CCOS(=O)(=O)[O-].CC[N+]1(C(c2ccccc2)c2ccccc2)CC(OS(C)(=O)=O)C1.
What is the InChIKey of (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate?
The InChIKey is OXNXAPORZPEXLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24NO3S.C2H6O4S/c1-3-20(14-18(15-20)23-24(2,21)22)19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;1-2-6-7(3,4)5/h4-13,18-19H,3,14-15H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate?
(1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate has a molecular weight of 471.60 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydryl-1-ethylazetidin-1-ium-3-yl) methanesulfonate;ethyl sulfate is sourced from PubChem (CID 139914202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).