tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride

C32H48ClO3PS — CID 160616390

IUPACtributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc(C(=O)Sc2ccc(OC(=O)C(C)(C)CC)cc2)cc1.[Cl-]
InChIInChI=1S/C32H48O3PS.ClH/c1-7-11-22-36(23-12-8-2,24-13-9-3)25-26-14-16-27(17-15-26)30(33)37-29-20-18-28(19-21-29)35-31(34)32(5,6)10-4;/h14-21H,7-13,22-25H2,1-6H3;1H/q+1;/p-1
InChIKeyYRQVLZCKVYMHQQ-UHFFFAOYSA-M
MW579.23 g/mol
LogP6.88
Rot. Bonds16

About tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride

tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride (PubChem CID 160616390) has the molecular formula C32H48ClO3PS and a molecular weight of 579.23 g/mol. Its IUPAC name is tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride.

Molecular Properties

Compound Nametributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride
PubChem CID160616390
Molecular FormulaC32H48ClO3PS
Molecular Weight579.23 g/mol
Exact Mass578.28
IUPAC Nametributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride
SMILESCCCC[P+](CCCC)(CCCC)Cc1ccc(C(=O)Sc2ccc(OC(=O)C(C)(C)CC)cc2)cc1.[Cl-]
InChIInChI=1S/C32H48O3PS.ClH/c1-7-11-22-36(23-12-8-2,24-13-9-3)25-26-14-16-27(17-15-26)30(33)37-29-20-18-28(19-21-29)35-31(34)32(5,6)10-4;/h14-21H,7-13,22-25H2,1-6H3;1H/q+1;/p-1
InChIKeyYRQVLZCKVYMHQQ-UHFFFAOYSA-M
XLogP6.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.23
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]phosphanium bromide
CID 67008108
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
4-(2,2-dimethylbutanoyloxy)benzoate;tetrabutylazanium
CID 90892831
[4,4,4-trifluoro-2-methyl-3-nitroso-3-(trifluoromethyl)butan-2-yl] 4-(2,2-dimethylbutanoyloxy)benzoate
CID 129145689
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
S-(4-octylphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzenecarbothioate
CID 101363329
S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate
CID 88645801
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
CID 100989041

Frequently Asked Questions

What is the IUPAC name of tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride?
The IUPAC name of tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride (CID 160616390) is tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride.
What is the SMILES notation for tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride?
The canonical SMILES for tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride is CCCC[P+](CCCC)(CCCC)Cc1ccc(C(=O)Sc2ccc(OC(=O)C(C)(C)CC)cc2)cc1.[Cl-].
What is the InChIKey of tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride?
The InChIKey is YRQVLZCKVYMHQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H48O3PS.ClH/c1-7-11-22-36(23-12-8-2,24-13-9-3)25-26-14-16-27(17-15-26)30(33)37-29-20-18-28(19-21-29)35-31(34)32(5,6)10-4;/h14-21H,7-13,22-25H2,1-6H3;1H/q+1;/p-1.
What are the key properties of tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride?
tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride has a molecular weight of 579.23 g/mol, XLogP of 6.88, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[[4-[4-(2,2-dimethylbutanoyloxy)phenyl]sulfanylcarbonylphenyl]methyl]phosphanium chloride is sourced from PubChem (CID 160616390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).