2-hydroxy-6-tritylsulfanylhexanoic acid

C25H26O3S — CID 156778472

IUPAC2-hydroxy-6-tritylsulfanylhexanoic acid
SMILESO=C(O)C(O)CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O3S/c26-23(24(27)28)18-10-11-19-29-25(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17,23,26H,10-11,18-19H2,(H,27,28)
InChIKeySRCUAFMGKIIHPV-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.33
Rot. Bonds10

About 2-hydroxy-6-tritylsulfanylhexanoic acid

2-hydroxy-6-tritylsulfanylhexanoic acid (PubChem CID 156778472) has the molecular formula C25H26O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-hydroxy-6-tritylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-hydroxy-6-tritylsulfanylhexanoic acid
PubChem CID156778472
Molecular FormulaC25H26O3S
Molecular Weight406.55 g/mol
Exact Mass406.16
IUPAC Name2-hydroxy-6-tritylsulfanylhexanoic acid
SMILESO=C(O)C(O)CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O3S/c26-23(24(27)28)18-10-11-19-29-25(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17,23,26H,10-11,18-19H2,(H,27,28)
InChIKeySRCUAFMGKIIHPV-UHFFFAOYSA-N
XLogP5.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,13-bis(tritylsulfanyl)tridecan-7-amine
CID 138687409
2-hydroxy-7-tritylsulfanylhept-4-enoic acid
CID 145298413
1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
1-tritylsulfanyldodecan-6-amine
CID 23042213
5-tritylsulfanylpentan-1-amine
CID 71533766
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
CID 118906869
2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid
CID 11562540
2-hydroxy-13-phenyltridec-12-ynoic acid
CID 71119642
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetic acid
CID 126752612
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-tritylsulfanylhexanoic acid?
The IUPAC name of 2-hydroxy-6-tritylsulfanylhexanoic acid (CID 156778472) is 2-hydroxy-6-tritylsulfanylhexanoic acid.
What is the SMILES notation for 2-hydroxy-6-tritylsulfanylhexanoic acid?
The canonical SMILES for 2-hydroxy-6-tritylsulfanylhexanoic acid is O=C(O)C(O)CCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-hydroxy-6-tritylsulfanylhexanoic acid?
The InChIKey is SRCUAFMGKIIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3S/c26-23(24(27)28)18-10-11-19-29-25(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17,23,26H,10-11,18-19H2,(H,27,28).
What are the key properties of 2-hydroxy-6-tritylsulfanylhexanoic acid?
2-hydroxy-6-tritylsulfanylhexanoic acid has a molecular weight of 406.55 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-tritylsulfanylhexanoic acid is sourced from PubChem (CID 156778472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).