6-tritylsulfanylhexanoic acid

C25H26O2S — CID 21480969

IUPAC6-tritylsulfanylhexanoic acid
SMILESO=C(O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O2S/c26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27)
InChIKeyILAPAFBLFPIIBL-UHFFFAOYSA-N
MW390.55 g/mol
LogP6.36
Rot. Bonds10

About 6-tritylsulfanylhexanoic acid

6-tritylsulfanylhexanoic acid (PubChem CID 21480969) has the molecular formula C25H26O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 6-tritylsulfanylhexanoic acid.

Molecular Properties

Compound Name6-tritylsulfanylhexanoic acid
PubChem CID21480969
Molecular FormulaC25H26O2S
Molecular Weight390.55 g/mol
Exact Mass390.17
IUPAC Name6-tritylsulfanylhexanoic acid
SMILESO=C(O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26O2S/c26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27)
InChIKeyILAPAFBLFPIIBL-UHFFFAOYSA-N
XLogP6.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 6-tritylsulfanylhexanoic acid?
The IUPAC name of 6-tritylsulfanylhexanoic acid (CID 21480969) is 6-tritylsulfanylhexanoic acid.
What is the SMILES notation for 6-tritylsulfanylhexanoic acid?
The canonical SMILES for 6-tritylsulfanylhexanoic acid is O=C(O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-tritylsulfanylhexanoic acid?
The InChIKey is ILAPAFBLFPIIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2S/c26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27).
What are the key properties of 6-tritylsulfanylhexanoic acid?
6-tritylsulfanylhexanoic acid has a molecular weight of 390.55 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tritylsulfanylhexanoic acid is sourced from PubChem (CID 21480969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).