1,1,2-triphenylethyl carbonochloridate

C21H17ClO2 — CID 87256943

IUPAC1,1,2-triphenylethyl carbonochloridate
SMILESO=C(Cl)OC(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17ClO2/c22-20(23)24-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyPKKGWNCVCZRYJH-UHFFFAOYSA-N
MW336.82 g/mol
LogP5.55
Rot. Bonds5

About 1,1,2-triphenylethyl carbonochloridate

1,1,2-triphenylethyl carbonochloridate (PubChem CID 87256943) has the molecular formula C21H17ClO2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1,1,2-triphenylethyl carbonochloridate.

Molecular Properties

Compound Name1,1,2-triphenylethyl carbonochloridate
PubChem CID87256943
Molecular FormulaC21H17ClO2
Molecular Weight336.82 g/mol
Exact Mass336.09
IUPAC Name1,1,2-triphenylethyl carbonochloridate
SMILESO=C(Cl)OC(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17ClO2/c22-20(23)24-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2
InChIKeyPKKGWNCVCZRYJH-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.82
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-diphenylpropane-1,1,1,2-tetracarboxylic acid
CID 18003943
(1,1,1-trichloro-2-hydroxy-3-phenylpropan-2-yl) carbamate
CID 175549972
(2-methyl-1-phenylmethoxypropan-2-yl) carbonochloridate
CID 19779089
benzyl carbonochloridate
CID 10387
2,2,3-triphenylpropanethioic S-acid
CID 154321900
4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid
CID 139678861
[1-[(E)-[1-(2,2-dimethylpropanoyloxy)-1,2-diphenylethyl]diazenyl]-1,2-diphenylethyl] 2,2-dimethylpropanoate
CID 134984846
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
(2R)-2-amino-2-chloro-3-phenylpropanoic acid
CID 21116120
2,2-dichloro-3-phenylpropanamide
CID 21425793
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207

Frequently Asked Questions

What is the IUPAC name of 1,1,2-triphenylethyl carbonochloridate?
The IUPAC name of 1,1,2-triphenylethyl carbonochloridate (CID 87256943) is 1,1,2-triphenylethyl carbonochloridate.
What is the SMILES notation for 1,1,2-triphenylethyl carbonochloridate?
The canonical SMILES for 1,1,2-triphenylethyl carbonochloridate is O=C(Cl)OC(Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,2-triphenylethyl carbonochloridate?
The InChIKey is PKKGWNCVCZRYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO2/c22-20(23)24-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15H,16H2.
What are the key properties of 1,1,2-triphenylethyl carbonochloridate?
1,1,2-triphenylethyl carbonochloridate has a molecular weight of 336.82 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triphenylethyl carbonochloridate is sourced from PubChem (CID 87256943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).