2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid

C26H26O2S2 — CID 70448399

IUPAC2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC#CC/C=C\C/C=C\C/C=C\CSc1ccccc1
InChIInChI=1S/C26H26O2S2/c27-26(28)24-19-13-14-20-25(24)30-22-16-9-7-5-3-1-2-4-6-8-15-21-29-23-17-11-10-12-18-23/h2-5,8,10-15,17-20H,1,6-7,21-22H2,(H,27,28)/b4-2-,5-3-,15-8-
InChIKeyOKGOJEZQGJAMHU-IAIBJCEZSA-N
MW434.63 g/mol
LogP7.11
Rot. Bonds11

About 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid

2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid (PubChem CID 70448399) has the molecular formula C26H26O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid
PubChem CID70448399
Molecular FormulaC26H26O2S2
Molecular Weight434.63 g/mol
Exact Mass434.14
IUPAC Name2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SCC#CC/C=C\C/C=C\C/C=C\CSc1ccccc1
InChIInChI=1S/C26H26O2S2/c27-26(28)24-19-13-14-20-25(24)30-22-16-9-7-5-3-1-2-4-6-8-15-21-29-23-17-11-10-12-18-23/h2-5,8,10-15,17-20H,1,6-7,21-22H2,(H,27,28)/b4-2-,5-3-,15-8-
InChIKeyOKGOJEZQGJAMHU-IAIBJCEZSA-N
XLogP7.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid (CID 70448399) is 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid is O=C(O)c1ccccc1SCC#CC/C=C\C/C=C\C/C=C\CSc1ccccc1.
What is the InChIKey of 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid?
The InChIKey is OKGOJEZQGJAMHU-IAIBJCEZSA-N. The full InChI is InChI=1S/C26H26O2S2/c27-26(28)24-19-13-14-20-25(24)30-22-16-9-7-5-3-1-2-4-6-8-15-21-29-23-17-11-10-12-18-23/h2-5,8,10-15,17-20H,1,6-7,21-22H2,(H,27,28)/b4-2-,5-3-,15-8-.
What are the key properties of 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid?
2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid has a molecular weight of 434.63 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z,8Z,11Z)-13-phenylsulfanyltrideca-5,8,11-trien-2-ynyl]sulfanylbenzoic acid is sourced from PubChem (CID 70448399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).