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

C17H18INO3S — CID 129157872

IUPAC(1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1(I)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H18INO3S/c1-23(20,21)22-17(18)12-19(13-17)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyHBHUUWZGFXTQHZ-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.20
Rot. Bonds5

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

(1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate (PubChem CID 129157872) has the molecular formula C17H18INO3S and a molecular weight of 443.31 g/mol. Its IUPAC name is (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate
PubChem CID129157872
Molecular FormulaC17H18INO3S
Molecular Weight443.31 g/mol
Exact Mass443.01
IUPAC Name(1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate
SMILESCS(=O)(=O)OC1(I)CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H18INO3S/c1-23(20,21)22-17(18)12-19(13-17)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyHBHUUWZGFXTQHZ-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-[methylsulfonyl(phenyl)methyl]azetidin-3-ol
CID 11441159
5-benzhydryl-2-methyl-1-oxa-5-azaspiro[2.3]hexane
CID 167092209
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
2-(1-benzhydryl-3-hydroxyazetidin-3-yl)-3,3-dimethylbutanoic acid
CID 67051529
(1S,5S)-3-benzhydryl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 6355536
(1-benzhydryl-3-methylazetidin-3-yl)methylcarbamic acid
CID 66953063
N-(1-benzhydrylazetidin-3-yl)-N-phenylmethanesulfonamide
CID 21183789
(3R)-1-benzhydryl-3-methylsulfonylpiperidine
CID 125141980
1-benzhydryl-3-ethenyl-N-ethylazetidin-3-amine
CID 142975175
1-(1-benzhydryl-3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine
CID 122504704
1-benzhydryl-3-(sulfanylmethyl)azetidin-3-ol
CID 89059165
(1-phenylcyclopropyl) methanesulfonate
CID 131853977

Frequently Asked Questions

What is the IUPAC name of (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate?
The IUPAC name of (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate (CID 129157872) is (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate?
The canonical SMILES for (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate is CS(=O)(=O)OC1(I)CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate?
The InChIKey is HBHUUWZGFXTQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO3S/c1-23(20,21)22-17(18)12-19(13-17)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3.
What are the key properties of (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate?
(1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate has a molecular weight of 443.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydryl-3-iodoazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 129157872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).