(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate

C42H43O3PS — CID 139620794

IUPAC(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate
SMILESCCCCc1cc2ccccc2c(S(=O)(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1CCCC
InChIInChI=1S/C42H43O3PS/c1-3-5-21-34-33-35-22-19-20-32-41(35)42(40(34)31-6-4-2)47(43,44)45-46(36-23-11-7-12-24-36,37-25-13-8-14-26-37,38-27-15-9-16-28-38)39-29-17-10-18-30-39/h7-20,22-30,32-33H,3-6,21,31H2,1-2H3
InChIKeyBWUGLUPDRKSAMC-UHFFFAOYSA-N
MW658.84 g/mol
LogP9.00
Rot. Bonds13

About (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate

(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate (PubChem CID 139620794) has the molecular formula C42H43O3PS and a molecular weight of 658.84 g/mol. Its IUPAC name is (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate.

Molecular Properties

Compound Name(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate
PubChem CID139620794
Molecular FormulaC42H43O3PS
Molecular Weight658.84 g/mol
Exact Mass658.27
IUPAC Name(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate
SMILESCCCCc1cc2ccccc2c(S(=O)(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1CCCC
InChIInChI=1S/C42H43O3PS/c1-3-5-21-34-33-35-22-19-20-32-41(35)42(40(34)31-6-4-2)47(43,44)45-46(36-23-11-7-12-24-36,37-25-13-8-14-26-37,38-27-15-9-16-28-38)39-29-17-10-18-30-39/h7-20,22-30,32-33H,3-6,21,31H2,1-2H3
InChIKeyBWUGLUPDRKSAMC-UHFFFAOYSA-N
XLogP9.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.84
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 139620737
[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate
CID 139620697
CID 87740772
CID 87740772
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
(tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate
CID 139620759
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556

Frequently Asked Questions

What is the IUPAC name of (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate?
The IUPAC name of (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate (CID 139620794) is (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate.
What is the SMILES notation for (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate?
The canonical SMILES for (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate is CCCCc1cc2ccccc2c(S(=O)(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1CCCC.
What is the InChIKey of (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate?
The InChIKey is BWUGLUPDRKSAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43O3PS/c1-3-5-21-34-33-35-22-19-20-32-41(35)42(40(34)31-6-4-2)47(43,44)45-46(36-23-11-7-12-24-36,37-25-13-8-14-26-37,38-27-15-9-16-28-38)39-29-17-10-18-30-39/h7-20,22-30,32-33H,3-6,21,31H2,1-2H3.
What are the key properties of (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate?
(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate has a molecular weight of 658.84 g/mol, XLogP of 9.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate is sourced from PubChem (CID 139620794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).