2-hydroxy-7-tritylsulfanylhept-4-enoic acid

C26H26O3S — CID 145298413

IUPAC2-hydroxy-7-tritylsulfanylhept-4-enoic acid
SMILESO=C(O)C(O)CC=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O3S/c27-24(25(28)29)19-11-4-12-20-30-26(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-11,13-18,24,27H,12,19-20H2,(H,28,29)
InChIKeyQMAVLSCSKRZAJC-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.49
Rot. Bonds10

About 2-hydroxy-7-tritylsulfanylhept-4-enoic acid

2-hydroxy-7-tritylsulfanylhept-4-enoic acid (PubChem CID 145298413) has the molecular formula C26H26O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-hydroxy-7-tritylsulfanylhept-4-enoic acid.

Molecular Properties

Compound Name2-hydroxy-7-tritylsulfanylhept-4-enoic acid
PubChem CID145298413
Molecular FormulaC26H26O3S
Molecular Weight418.56 g/mol
Exact Mass418.16
IUPAC Name2-hydroxy-7-tritylsulfanylhept-4-enoic acid
SMILESO=C(O)C(O)CC=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O3S/c27-24(25(28)29)19-11-4-12-20-30-26(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-11,13-18,24,27H,12,19-20H2,(H,28,29)
InChIKeyQMAVLSCSKRZAJC-UHFFFAOYSA-N
XLogP5.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-tritylsulfanylhept-4-enoic acid?
The IUPAC name of 2-hydroxy-7-tritylsulfanylhept-4-enoic acid (CID 145298413) is 2-hydroxy-7-tritylsulfanylhept-4-enoic acid.
What is the SMILES notation for 2-hydroxy-7-tritylsulfanylhept-4-enoic acid?
The canonical SMILES for 2-hydroxy-7-tritylsulfanylhept-4-enoic acid is O=C(O)C(O)CC=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-hydroxy-7-tritylsulfanylhept-4-enoic acid?
The InChIKey is QMAVLSCSKRZAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3S/c27-24(25(28)29)19-11-4-12-20-30-26(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-11,13-18,24,27H,12,19-20H2,(H,28,29).
What are the key properties of 2-hydroxy-7-tritylsulfanylhept-4-enoic acid?
2-hydroxy-7-tritylsulfanylhept-4-enoic acid has a molecular weight of 418.56 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-tritylsulfanylhept-4-enoic acid is sourced from PubChem (CID 145298413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).