ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate

C27H24Cl3NO4S — CID 139632216

IUPACethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate
SMILESCCOC(=O)OC(C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C27H24Cl3NO4S/c1-2-34-25(33)35-22(27(28,29)30)21-23(32)31-24(21)36-26(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21-22,24H,2H2,1H3,(H,31,32)
InChIKeyVQWQEOLZBPZORB-UHFFFAOYSA-N
MW564.92 g/mol
LogP6.70
Rot. Bonds8

About ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate

ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate (PubChem CID 139632216) has the molecular formula C27H24Cl3NO4S and a molecular weight of 564.92 g/mol. Its IUPAC name is ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate.

Molecular Properties

Compound Nameethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate
PubChem CID139632216
Molecular FormulaC27H24Cl3NO4S
Molecular Weight564.92 g/mol
Exact Mass563.05
IUPAC Nameethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate
SMILESCCOC(=O)OC(C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C27H24Cl3NO4S/c1-2-34-25(33)35-22(27(28,29)30)21-23(32)31-24(21)36-26(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21-22,24H,2H2,1H3,(H,31,32)
InChIKeyVQWQEOLZBPZORB-UHFFFAOYSA-N
XLogP6.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.92
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-(1-hydroxyethyl)-4-tritylsulfanylazetidin-2-one
CID 67836097
O-ethyl [(2R,3S)-4-oxo-3-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]azetidin-2-yl]sulfanylmethanethioate
CID 57260762
3-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-4-tritylsulfanylazetidin-2-one
CID 173406629
ethyl 3-chloro-6-methyl-3-phenylheptanoate
CID 57008076
ethyl [2,2,2-trichloro-1-(2-chlorophenyl)ethyl] carbonate
CID 121224519
1-[(2R,3R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-3-yl]ethyl 2,2,2-trichloroethyl carbonate
CID 88659217
ethyl 1-phenoxyethyl carbonate
CID 173360681
diethyl 2-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-phenylpropanedioate
CID 25213167
O-ethyl tritylsulfanylmethanethioate
CID 14898269
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508

Frequently Asked Questions

What is the IUPAC name of ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate?
The IUPAC name of ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate (CID 139632216) is ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate.
What is the SMILES notation for ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate?
The canonical SMILES for ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate is CCOC(=O)OC(C1C(=O)NC1SC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate?
The InChIKey is VQWQEOLZBPZORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3NO4S/c1-2-34-25(33)35-22(27(28,29)30)21-23(32)31-24(21)36-26(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21-22,24H,2H2,1H3,(H,31,32).
What are the key properties of ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate?
ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate has a molecular weight of 564.92 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2,2,2-trichloro-1-(2-oxo-4-tritylsulfanylazetidin-3-yl)ethyl] carbonate is sourced from PubChem (CID 139632216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).