(1-benzhydrylazetidin-3-yl) methanesulfonate

C17H19NO3S — CID 2758716

IUPAC(1-benzhydrylazetidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
InChIKeyMSVZMUILYMLJCF-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.44
Rot. Bonds5

About (1-benzhydrylazetidin-3-yl) methanesulfonate

(1-benzhydrylazetidin-3-yl) methanesulfonate (PubChem CID 2758716) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (1-benzhydrylazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-benzhydrylazetidin-3-yl) methanesulfonate
PubChem CID2758716
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(1-benzhydrylazetidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
InChIKeyMSVZMUILYMLJCF-UHFFFAOYSA-N
XLogP2.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Diphenylmethyl)azetidin-3-ol
CID 330448
1-benzhydrylazetidin-3-ol Hydrochloride
CID 2801726
2-Benzhydryl-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 3235455
1-Benzhydryl-3-methylazetidin-3-yl methanesulfonate
CID 10065295
1-(Diphenylmethyl)-2,2-dimethylazetidin-3-ol
CID 10378300
(3S)-1-(Diphenylmethyl)-2,2-dimethyl-3-azetidinol
CID 124409999
[(2S)-1-(triphenylmethyl)aziridin-2-yl]methyl methanesulfonate
CID 102028001
(2S)-N-benzhydryl-N-ethyl-3-fluoro-2-methoxypropan-1-amine
CID 155930476
(2R,3S)-1-Benzhydryl-2-methylazetidin-3-ol
CID 10015138
(2R,3S)-1-(Diphenylmethyl)-2-methylazetidin-3-YL methanesulfonate
CID 10088097
1-Benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate
CID 10069620
N-(3-fluoro-2-methylsulfonyloxypropyl)-N-(2-methylsulfonyloxyethyl)benzylamine
CID 18985366

Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-3-yl) methanesulfonate?
The IUPAC name of (1-benzhydrylazetidin-3-yl) methanesulfonate (CID 2758716) is (1-benzhydrylazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-benzhydrylazetidin-3-yl) methanesulfonate?
The canonical SMILES for (1-benzhydrylazetidin-3-yl) methanesulfonate is CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-benzhydrylazetidin-3-yl) methanesulfonate?
The InChIKey is MSVZMUILYMLJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-22(19,20)21-16-12-18(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3.
What are the key properties of (1-benzhydrylazetidin-3-yl) methanesulfonate?
(1-benzhydrylazetidin-3-yl) methanesulfonate has a molecular weight of 317.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 2758716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).