tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium

C26H46O2PS+ — CID 90393243

IUPACtributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC(C)(CCC(=O)O)Sc1ccccc1
InChIInChI=1S/C26H45O2PS/c1-5-8-20-29(21-9-6-2,22-10-7-3)23-14-18-26(4,19-17-25(27)28)30-24-15-12-11-13-16-24/h11-13,15-16H,5-10,14,17-23H2,1-4H3/p+1
InChIKeyUNNMYDWNEWBCKR-UHFFFAOYSA-O
MW453.69 g/mol
LogP8.60
Rot. Bonds18

About tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium

tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium (PubChem CID 90393243) has the molecular formula C26H46O2PS+ and a molecular weight of 453.69 g/mol. Its IUPAC name is tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium.

Molecular Properties

Compound Nametributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
PubChem CID90393243
Molecular FormulaC26H46O2PS+
Molecular Weight453.69 g/mol
Exact Mass453.30
IUPAC Nametributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC(C)(CCC(=O)O)Sc1ccccc1
InChIInChI=1S/C26H45O2PS/c1-5-8-20-29(21-9-6-2,22-10-7-3)23-14-18-26(4,19-17-25(27)28)30-24-15-12-11-13-16-24/h11-13,15-16H,5-10,14,17-23H2,1-4H3/p+1
InChIKeyUNNMYDWNEWBCKR-UHFFFAOYSA-O
XLogP8.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.69
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium
CID 71532363
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
tributyl-[7-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-tri(propan-2-yl)silyloxyoxolan-3-yl]oxy-4-methyl-7-oxo-4-phenylsulfanylheptyl]phosphanium
CID 160838696
7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
CID 166768173
phenol;tetrabutylphosphanium
CID 20524943
octanoic acid;trihexyl(tetradecyl)phosphanium
CID 175390516
6-phenyloctadecanoic acid
CID 56981512
11-phenyloctadecanoic acid
CID 101320092
4-phenyldodecanoic acid
CID 67722235
7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
CID 138548628
benzene-1,2-diol;tetrabutylphosphanium;hydroxide
CID 68855891

Frequently Asked Questions

What is the IUPAC name of tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium?
The IUPAC name of tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium (CID 90393243) is tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium.
What is the SMILES notation for tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium?
The canonical SMILES for tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium is CCCC[P+](CCCC)(CCCC)CCCC(C)(CCC(=O)O)Sc1ccccc1.
What is the InChIKey of tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium?
The InChIKey is UNNMYDWNEWBCKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H45O2PS/c1-5-8-20-29(21-9-6-2,22-10-7-3)23-14-18-26(4,19-17-25(27)28)30-24-15-12-11-13-16-24/h11-13,15-16H,5-10,14,17-23H2,1-4H3/p+1.
What are the key properties of tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium?
tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium has a molecular weight of 453.69 g/mol, XLogP of 8.60, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium is sourced from PubChem (CID 90393243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).