6-tritylsulfanylhexane-1,3,3-tricarboxylic acid

C28H28O6S — CID 11081508

IUPAC6-tritylsulfanylhexane-1,3,3-tricarboxylic acid
SMILESO=C(O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C28H28O6S/c29-24(30)17-19-27(25(31)32,26(33)34)18-10-20-35-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16H,10,17-20H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyACHMWJFCAQAIFA-UHFFFAOYSA-N
MW492.59 g/mol
LogP5.51
Rot. Bonds13

About 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid

6-tritylsulfanylhexane-1,3,3-tricarboxylic acid (PubChem CID 11081508) has the molecular formula C28H28O6S and a molecular weight of 492.59 g/mol. Its IUPAC name is 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid.

Molecular Properties

Compound Name6-tritylsulfanylhexane-1,3,3-tricarboxylic acid
PubChem CID11081508
Molecular FormulaC28H28O6S
Molecular Weight492.59 g/mol
Exact Mass492.16
IUPAC Name6-tritylsulfanylhexane-1,3,3-tricarboxylic acid
SMILESO=C(O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C28H28O6S/c29-24(30)17-19-27(25(31)32,26(33)34)18-10-20-35-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16H,10,17-20H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyACHMWJFCAQAIFA-UHFFFAOYSA-N
XLogP5.51
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007
3-(4''-Phenethylsulfanylmethyl-biphenyl-2-yl)-propionic acid
CID 44320373
6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid
CID 10297170
2-(3-tritylsulfanylpropyl)pentanedioic Acid
CID 11134118
6-Tritylsulfanyl-hexanoic acid
CID 21480969
Trityl-3-mercaptopropionic acid
CID 20524083
(R)-5-((S)-2-Methyl-1-phenylpropylthio)-5-oxo-3-phenylpentanoic acid
CID 44640132
(R)-5-((R)-2-Methyl-1-phenylpropylthio)-5-oxo-3-phenylpentanoic acid
CID 44640160
4,4,4-Triphenyl-3-sulfanylbutanoic acid
CID 56983264
3-Benzylsulfanyl-3-phenylpropanoic acid
CID 63097869
4,6-Diphenyl-3,4-dihydro-2h-thiopyran-2,3-dicarboxylic acid
CID 149645910

Frequently Asked Questions

What is the IUPAC name of 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid?
The IUPAC name of 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid (CID 11081508) is 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid.
What is the SMILES notation for 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid?
The canonical SMILES for 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid is O=C(O)CCC(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid?
The InChIKey is ACHMWJFCAQAIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6S/c29-24(30)17-19-27(25(31)32,26(33)34)18-10-20-35-28(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16H,10,17-20H2,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid?
6-tritylsulfanylhexane-1,3,3-tricarboxylic acid has a molecular weight of 492.59 g/mol, XLogP of 5.51, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tritylsulfanylhexane-1,3,3-tricarboxylic acid is sourced from PubChem (CID 11081508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).