(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate

C29H27NO3S — CID 57425889

IUPAC(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C29H27NO3S/c1-23-17-19-28(20-18-23)34(31,32)33-27-21-30(22-27)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,27H,21-22H2,1H3
InChIKeyPGIFFKZWTXIDCL-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.38
Rot. Bonds7

About (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate

(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate (PubChem CID 57425889) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
PubChem CID57425889
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Name(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1
InChIInChI=1S/C29H27NO3S/c1-23-17-19-28(20-18-23)34(31,32)33-27-21-30(22-27)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,27H,21-22H2,1H3
InChIKeyPGIFFKZWTXIDCL-UHFFFAOYSA-N
XLogP5.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
1-(4-methylphenyl)sulfonyl-2-tridecyl-4-tritylpiperazine
CID 11814383
[1-(3,3-diphenylpropyl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 58282566
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
CID 102227669
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
[1-(2-pyridin-4-ylpropan-2-yl)piperidin-4-yl] 4-methylbenzenesulfonate
CID 154680576
(1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate
CID 22315066
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
diphenylalumanyl 4-methylbenzenesulfonate
CID 139725088
CID 172832432
CID 172832432

Frequently Asked Questions

What is the IUPAC name of (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate (CID 57425889) is (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)cc1.
What is the InChIKey of (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate?
The InChIKey is PGIFFKZWTXIDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3S/c1-23-17-19-28(20-18-23)34(31,32)33-27-21-30(22-27)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,27H,21-22H2,1H3.
What are the key properties of (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate?
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate has a molecular weight of 469.61 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tritylazetidin-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57425889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).