tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium

C32H50O2PS2+ — CID 71532363

IUPACtributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCCC(CCC(=O)O)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C32H49O2PS2/c1-4-7-25-35(26-8-5-2,27-9-6-3)28-17-16-23-32(24-22-31(33)34,36-29-18-12-10-13-19-29)37-30-20-14-11-15-21-30/h10-15,18-21H,4-9,16-17,22-28H2,1-3H3/p+1
InChIKeyRIXHTMVFKDTFPI-UHFFFAOYSA-O
MW561.86 g/mol
LogP10.72
Rot. Bonds21

About tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium

tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium (PubChem CID 71532363) has the molecular formula C32H50O2PS2+ and a molecular weight of 561.86 g/mol. Its IUPAC name is tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium.

Molecular Properties

Compound Nametributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium
PubChem CID71532363
Molecular FormulaC32H50O2PS2+
Molecular Weight561.86 g/mol
Exact Mass561.30
IUPAC Nametributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCCC(CCC(=O)O)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C32H49O2PS2/c1-4-7-25-35(26-8-5-2,27-9-6-3)28-17-16-23-32(24-22-31(33)34,36-29-18-12-10-13-19-29)37-30-20-14-11-15-21-30/h10-15,18-21H,4-9,16-17,22-28H2,1-3H3/p+1
InChIKeyRIXHTMVFKDTFPI-UHFFFAOYSA-O
XLogP10.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
CID 90393243
7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
CID 138548628
7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
CID 166768173
4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
methyl 2-phenylsulfanylhexanoate
CID 12957041
dibutyl(diphenyl)phosphanium acetate
CID 175126933
phenol;tetrabutylphosphanium
CID 20524943
octanoic acid;trihexyl(tetradecyl)phosphanium
CID 175390516
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
benzene-1,2-diol;tetrabutylphosphanium;hydroxide
CID 68855891
2-butyl-2-phenylpentanedioic acid
CID 67892428
2-phenylsulfanylheptanoic acid
CID 57359587

Frequently Asked Questions

What is the IUPAC name of tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium?
The IUPAC name of tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium (CID 71532363) is tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium.
What is the SMILES notation for tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium?
The canonical SMILES for tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium is CCCC[P+](CCCC)(CCCC)CCCCC(CCC(=O)O)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium?
The InChIKey is RIXHTMVFKDTFPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H49O2PS2/c1-4-7-25-35(26-8-5-2,27-9-6-3)28-17-16-23-32(24-22-31(33)34,36-29-18-12-10-13-19-29)37-30-20-14-11-15-21-30/h10-15,18-21H,4-9,16-17,22-28H2,1-3H3/p+1.
What are the key properties of tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium?
tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium has a molecular weight of 561.86 g/mol, XLogP of 10.72, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium is sourced from PubChem (CID 71532363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).