(1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate

C18H21NO3S — CID 10065295

IUPAC(1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate
SMILESCC1(OS(C)(=O)=O)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H21NO3S/c1-18(22-23(2,20)21)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyHLYCKHOZSJZTKH-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.83
Rot. Bonds5

About (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate

(1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate (PubChem CID 10065295) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate
PubChem CID10065295
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate
SMILESCC1(OS(C)(=O)=O)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H21NO3S/c1-18(22-23(2,20)21)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyHLYCKHOZSJZTKH-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.83
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-yl methanesulfonate
CID 2758716
2-Benzhydryl-7-methylsulfonyl-2,7-diazaspiro[3.5]nonane
CID 3235455
[(2S)-1-(triphenylmethyl)aziridin-2-yl]methyl methanesulfonate
CID 102028001
(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide
CID 10893631
(3R,4S)-2-cyclohexyl-3,4-diphenylthiazetidine 1,1-dioxide
CID 15247386
(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide
CID 102525311
(3R,4S)-2-cyclohexyl-4-methyl-3-(4-methylphenyl)thiazetidine 1,1-dioxide
CID 102525316
(2R,3S)-1-(Diphenylmethyl)-2-methylazetidin-3-YL methanesulfonate
CID 10088097
1-Benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate
CID 10069620
Benzhydryl(trimethyl)azanium;trifluoromethanesulfonate
CID 23025274
1-Benzhydryl-3-(trifluoromethyl)azetidin-3-ol
CID 57639121
1-Benzhydryl-3-(difluoromethyl)azetidin-3-ol
CID 156505112

Frequently Asked Questions

What is the IUPAC name of (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate?
The IUPAC name of (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate (CID 10065295) is (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate?
The canonical SMILES for (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate is CC1(OS(C)(=O)=O)CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate?
The InChIKey is HLYCKHOZSJZTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-18(22-23(2,20)21)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3.
What are the key properties of (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate?
(1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate has a molecular weight of 331.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydryl-3-methylazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 10065295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).