2-(4-tritylsulfanylphenyl)acetic acid

C27H22O2S — CID 11509792

IUPAC2-(4-tritylsulfanylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22O2S/c28-26(29)20-21-16-18-25(19-17-21)30-27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H,20H2,(H,28,29)
InChIKeyXQYMCIXWMSQFAJ-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.40
Rot. Bonds7

About 2-(4-tritylsulfanylphenyl)acetic acid

2-(4-tritylsulfanylphenyl)acetic acid (PubChem CID 11509792) has the molecular formula C27H22O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(4-tritylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-tritylsulfanylphenyl)acetic acid
PubChem CID11509792
Molecular FormulaC27H22O2S
Molecular Weight410.54 g/mol
Exact Mass410.13
IUPAC Name2-(4-tritylsulfanylphenyl)acetic acid
SMILESO=C(O)Cc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22O2S/c28-26(29)20-21-16-18-25(19-17-21)30-27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H,20H2,(H,28,29)
InChIKeyXQYMCIXWMSQFAJ-UHFFFAOYSA-N
XLogP6.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-tritylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-tritylsulfanylphenyl)acetic acid (CID 11509792) is 2-(4-tritylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-tritylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-tritylsulfanylphenyl)acetic acid is O=C(O)Cc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-tritylsulfanylphenyl)acetic acid?
The InChIKey is XQYMCIXWMSQFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O2S/c28-26(29)20-21-16-18-25(19-17-21)30-27(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19H,20H2,(H,28,29).
What are the key properties of 2-(4-tritylsulfanylphenyl)acetic acid?
2-(4-tritylsulfanylphenyl)acetic acid has a molecular weight of 410.54 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tritylsulfanylphenyl)acetic acid is sourced from PubChem (CID 11509792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).