1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole

C33H25NO2S2 — CID 141047071

IUPAC1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole
SMILESO=S(=O)(c1ccc2ccccc2c1)n1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H25NO2S2/c35-38(36,32-21-20-26-12-10-11-13-27(26)24-32)34-23-22-31(25-34)37-33(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-25H
InChIKeyUTCDDICFGHTZHW-UHFFFAOYSA-N
MW531.70 g/mol
LogP7.96
Rot. Bonds7

About 1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole

1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole (PubChem CID 141047071) has the molecular formula C33H25NO2S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole
PubChem CID141047071
Molecular FormulaC33H25NO2S2
Molecular Weight531.70 g/mol
Exact Mass531.13
IUPAC Name1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole
SMILESO=S(=O)(c1ccc2ccccc2c1)n1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H25NO2S2/c35-38(36,32-21-20-26-12-10-11-13-27(26)24-32)34-23-22-31(25-34)37-33(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-25H
InChIKeyUTCDDICFGHTZHW-UHFFFAOYSA-N
XLogP7.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.96
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-tritylsulfanylpyrrole?
The IUPAC name of 1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole (CID 141047071) is 1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole.
What is the SMILES notation for 1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole?
The canonical SMILES for 1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole is O=S(=O)(c1ccc2ccccc2c1)n1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole?
The InChIKey is UTCDDICFGHTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO2S2/c35-38(36,32-21-20-26-12-10-11-13-27(26)24-32)34-23-22-31(25-34)37-33(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-25H.
What are the key properties of 1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole?
1-naphthalen-2-ylsulfonyl-3-tritylsulfanylpyrrole has a molecular weight of 531.70 g/mol, XLogP of 7.96, 7 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-tritylsulfanylpyrrole is sourced from PubChem (CID 141047071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).