benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate

C33H26FNO2S — CID 22714564

IUPACbenzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate
SMILESO=C(Nc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C33H26FNO2S/c34-30-23-29(35-32(36)37-24-25-13-5-1-6-14-25)21-22-31(30)38-33(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-23H,24H2,(H,35,36)
InChIKeyHJVCNSWFMHHUBF-UHFFFAOYSA-N
MW519.64 g/mol
LogP8.66
Rot. Bonds8

About benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate

benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate (PubChem CID 22714564) has the molecular formula C33H26FNO2S and a molecular weight of 519.64 g/mol. Its IUPAC name is benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate
PubChem CID22714564
Molecular FormulaC33H26FNO2S
Molecular Weight519.64 g/mol
Exact Mass519.17
IUPAC Namebenzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate
SMILESO=C(Nc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C33H26FNO2S/c34-30-23-29(35-32(36)37-24-25-13-5-1-6-14-25)21-22-31(30)38-33(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-23H,24H2,(H,35,36)
InChIKeyHJVCNSWFMHHUBF-UHFFFAOYSA-N
XLogP8.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-(4-cyano-3-fluorophenyl)carbamate
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benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
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benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
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CID 134102882

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate?
The IUPAC name of benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate (CID 22714564) is benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate.
What is the SMILES notation for benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate?
The canonical SMILES for benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate is O=C(Nc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate?
The InChIKey is HJVCNSWFMHHUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FNO2S/c34-30-23-29(35-32(36)37-24-25-13-5-1-6-14-25)21-22-31(30)38-33(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-23H,24H2,(H,35,36).
What are the key properties of benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate?
benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate has a molecular weight of 519.64 g/mol, XLogP of 8.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate is sourced from PubChem (CID 22714564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).