2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate

C20H24ClF6N2O2PS — CID 18987035

IUPAC2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate
SMILESCCCCOc1cc(Sc2ccccc2Cl)c(OCCCC)cc1[N+]#N.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H24ClN2O2S.F6P/c1-3-5-11-24-17-14-20(26-19-10-8-7-9-15(19)21)18(13-16(17)23-22)25-12-6-4-2;1-7(2,3,4,5)6/h7-10,13-14H,3-6,11-12H2,1-2H3;/q+1;-1
InChIKeyPBMLSKJQVZOGLH-UHFFFAOYSA-N
MW536.91 g/mol
LogP10.72
Rot. Bonds10

About 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate

2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate (PubChem CID 18987035) has the molecular formula C20H24ClF6N2O2PS and a molecular weight of 536.91 g/mol. Its IUPAC name is 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate.

Molecular Properties

Compound Name2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate
PubChem CID18987035
Molecular FormulaC20H24ClF6N2O2PS
Molecular Weight536.91 g/mol
Exact Mass536.09
IUPAC Name2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate
SMILESCCCCOc1cc(Sc2ccccc2Cl)c(OCCCC)cc1[N+]#N.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H24ClN2O2S.F6P/c1-3-5-11-24-17-14-20(26-19-10-8-7-9-15(19)21)18(13-16(17)23-22)25-12-6-4-2;1-7(2,3,4,5)6/h7-10,13-14H,3-6,11-12H2,1-2H3;/q+1;-1
InChIKeyPBMLSKJQVZOGLH-UHFFFAOYSA-N
XLogP10.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-4-(dibutylamino)benzenediazonium hexafluorophosphate
CID 19760814
2-(2,5-diethoxy-4-octoxyphenyl)-3-sulfanylbenzenediazonium hexafluorophosphate
CID 19872352
1-butoxy-2-chlorobenzene;2-(2-hydroxyethoxy)ethanol
CID 22382209
2-(2-chlorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63600005
2,5-dibutoxy-4-morpholin-4-ylbenzenediazonium perchlorate
CID 71382500
dodecakis(2,5-dibutoxy-4-morpholin-4-ylbenzenediazonium);hexakis(fluoro(dioxido)borane)
CID 157391269
2-(2,5-dichlorophenyl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63594245
[2,5-dibutoxy-4-[2-(diethylcarbamoyl)phenyl]sulfanylphenyl]iminoazanium
CID 59081663
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
4-butoxy-2-chloronaphthalen-1-ol
CID 121473081
[(4-butoxyphenyl)-(2-chlorophenyl)methyl]hydrazine
CID 105287427
(2-chlorophenyl)sulfanyl 4-octoxybenzoate;pentahydrofluoride
CID 173376112

Frequently Asked Questions

What is the IUPAC name of 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate?
The IUPAC name of 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate (CID 18987035) is 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate.
What is the SMILES notation for 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate?
The canonical SMILES for 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate is CCCCOc1cc(Sc2ccccc2Cl)c(OCCCC)cc1[N+]#N.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate?
The InChIKey is PBMLSKJQVZOGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN2O2S.F6P/c1-3-5-11-24-17-14-20(26-19-10-8-7-9-15(19)21)18(13-16(17)23-22)25-12-6-4-2;1-7(2,3,4,5)6/h7-10,13-14H,3-6,11-12H2,1-2H3;/q+1;-1.
What are the key properties of 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate?
2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate has a molecular weight of 536.91 g/mol, XLogP of 10.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibutoxy-4-(2-chlorophenyl)sulfanylbenzenediazonium hexafluorophosphate is sourced from PubChem (CID 18987035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).