1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole

C34H27NO2S2 — CID 141047005

IUPAC1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole
SMILESO=S(=O)(c1ccc2ccccc2c1)n1ccc(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C34H27NO2S2/c36-39(37,33-21-20-28-12-10-11-13-29(28)24-33)35-23-22-27(25-35)26-38-34(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-25H,26H2
InChIKeySGNYECRAKPCPCU-UHFFFAOYSA-N
MW545.73 g/mol
LogP8.10
Rot. Bonds8

About 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole

1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole (PubChem CID 141047005) has the molecular formula C34H27NO2S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole
PubChem CID141047005
Molecular FormulaC34H27NO2S2
Molecular Weight545.73 g/mol
Exact Mass545.15
IUPAC Name1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole
SMILESO=S(=O)(c1ccc2ccccc2c1)n1ccc(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C34H27NO2S2/c36-39(37,33-21-20-28-12-10-11-13-29(28)24-33)35-23-22-27(25-35)26-38-34(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-25H,26H2
InChIKeySGNYECRAKPCPCU-UHFFFAOYSA-N
XLogP8.10
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole?
The IUPAC name of 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole (CID 141047005) is 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole.
What is the SMILES notation for 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole?
The canonical SMILES for 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole is O=S(=O)(c1ccc2ccccc2c1)n1ccc(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole?
The InChIKey is SGNYECRAKPCPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO2S2/c36-39(37,33-21-20-28-12-10-11-13-29(28)24-33)35-23-22-27(25-35)26-38-34(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32/h1-25H,26H2.
What are the key properties of 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole?
1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole has a molecular weight of 545.73 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylsulfonyl-3-(tritylsulfanylmethyl)pyrrole is sourced from PubChem (CID 141047005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).