2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid

C32H30O4S — CID 11562540

IUPAC2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid
SMILESO=C(O)C(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H30O4S/c33-29(34)31(30(35)36,24-25-14-5-1-6-15-25)22-13-23-37-32(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2,(H,33,34)(H,35,36)
InChIKeyJWFAFKYEUDBFMP-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.89
Rot. Bonds12

About 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid

2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid (PubChem CID 11562540) has the molecular formula C32H30O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid
PubChem CID11562540
Molecular FormulaC32H30O4S
Molecular Weight510.66 g/mol
Exact Mass510.19
IUPAC Name2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid
SMILESO=C(O)C(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C32H30O4S/c33-29(34)31(30(35)36,24-25-14-5-1-6-15-25)22-13-23-37-32(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2,(H,33,34)(H,35,36)
InChIKeyJWFAFKYEUDBFMP-UHFFFAOYSA-N
XLogP6.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-benzyl-2-pentylpropanedioic acid
CID 141045476
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
5-tritylsulfanylpentan-1-amine
CID 71533766
2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
CID 126752612
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
2-tritylsulfanylethanethiol
CID 59035458
5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
CID 118906869
2,3-diphenylpropane-1,1,1,2-tetracarboxylic acid
CID 18003943

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid?
The IUPAC name of 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid (CID 11562540) is 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid.
What is the SMILES notation for 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid?
The canonical SMILES for 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid is O=C(O)C(CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid?
The InChIKey is JWFAFKYEUDBFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O4S/c33-29(34)31(30(35)36,24-25-14-5-1-6-15-25)22-13-23-37-32(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28/h1-12,14-21H,13,22-24H2,(H,33,34)(H,35,36).
What are the key properties of 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid?
2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid has a molecular weight of 510.66 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid is sourced from PubChem (CID 11562540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).