[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide

C35H34BrO2PS3 — CID 71549015

IUPAC[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
SMILESO=C(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1.[Br-]
InChIInChI=1S/C35H34O2PS3.BrH/c36-34(37-29-24-22-28(23-25-29)33-27-35(39)41-40-33)21-13-2-1-3-14-26-38(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32;/h4-12,15-20,22-25,27H,1-3,13-14,21,26H2;1H/q+1;/p-1
InChIKeyMIBLOVSOUFZGJQ-UHFFFAOYSA-M
MW693.73 g/mol
LogP6.45
Rot. Bonds13

About [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide

[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide (PubChem CID 71549015) has the molecular formula C35H34BrO2PS3 and a molecular weight of 693.73 g/mol. Its IUPAC name is [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
PubChem CID71549015
Molecular FormulaC35H34BrO2PS3
Molecular Weight693.73 g/mol
Exact Mass692.06
IUPAC Name[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide
SMILESO=C(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1.[Br-]
InChIInChI=1S/C35H34O2PS3.BrH/c36-34(37-29-24-22-28(23-25-29)33-27-35(39)41-40-33)21-13-2-1-3-14-26-38(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32;/h4-12,15-20,22-25,27H,1-3,13-14,21,26H2;1H/q+1;/p-1
InChIKeyMIBLOVSOUFZGJQ-UHFFFAOYSA-M
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261
[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
CID 102514686
[5-oxo-5-[4-(phenylcarbamoylamino)phenoxy]pentyl]-triphenylphosphanium
CID 88754013
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434
N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
CID 46906239
diphenyl nonanedioate
CID 18428919
phenyl 2-(4-nitrooxybutanoyloxy)-4-(5-sulfanylidenedithiol-3-yl)benzoate
CID 122583362
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497

Frequently Asked Questions

What is the IUPAC name of [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide?
The IUPAC name of [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide (CID 71549015) is [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide.
What is the SMILES notation for [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide?
The canonical SMILES for [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide is O=C(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2cc(=S)ss2)cc1.[Br-].
What is the InChIKey of [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide?
The InChIKey is MIBLOVSOUFZGJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H34O2PS3.BrH/c36-34(37-29-24-22-28(23-25-29)33-27-35(39)41-40-33)21-13-2-1-3-14-26-38(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32;/h4-12,15-20,22-25,27H,1-3,13-14,21,26H2;1H/q+1;/p-1.
What are the key properties of [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide?
[8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide has a molecular weight of 693.73 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-oxo-8-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]octyl]-triphenylphosphanium bromide is sourced from PubChem (CID 71549015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).