[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate

C64H95O3PS — CID 139620737

IUPAC[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)OP(CC)(c2ccccc2)(c2ccccc2)c2ccccc2)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H95O3PS/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-46-57-56-58-47-44-45-55-63(58)64(62(57)54-43-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)69(65,66)67-68(6-3,59-48-37-33-38-49-59,60-50-39-34-40-51-60)61-52-41-35-42-53-61/h33-35,37-42,44-45,47-53,55-56H,4-32,36,43,46,54H2,1-3H3
InChIKeyLXZYHHICIWOYLB-UHFFFAOYSA-N
MW975.50 g/mol
LogP18.84
Rot. Bonds39

About [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate

[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate (PubChem CID 139620737) has the molecular formula C64H95O3PS and a molecular weight of 975.50 g/mol. Its IUPAC name is [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate.

Molecular Properties

Compound Name[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate
PubChem CID139620737
Molecular FormulaC64H95O3PS
Molecular Weight975.50 g/mol
Exact Mass974.67
IUPAC Name[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)OP(CC)(c2ccccc2)(c2ccccc2)c2ccccc2)c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H95O3PS/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-46-57-56-58-47-44-45-55-63(58)64(62(57)54-43-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)69(65,66)67-68(6-3,59-48-37-33-38-49-59,60-50-39-34-40-51-60)61-52-41-35-42-53-61/h33-35,37-42,44-45,47-53,55-56H,4-32,36,43,46,54H2,1-3H3
InChIKeyLXZYHHICIWOYLB-UHFFFAOYSA-N
XLogP18.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.50
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate
CID 139620794
[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate
CID 139620697
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195

Frequently Asked Questions

What is the IUPAC name of [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate?
The IUPAC name of [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate (CID 139620737) is [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate.
What is the SMILES notation for [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate?
The canonical SMILES for [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate is CCCCCCCCCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)OP(CC)(c2ccccc2)(c2ccccc2)c2ccccc2)c1CCCCCCCCCCCCCCCCC.
What is the InChIKey of [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate?
The InChIKey is LXZYHHICIWOYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H95O3PS/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-36-46-57-56-58-47-44-45-55-63(58)64(62(57)54-43-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)69(65,66)67-68(6-3,59-48-37-33-38-49-59,60-50-39-34-40-51-60)61-52-41-35-42-53-61/h33-35,37-42,44-45,47-53,55-56H,4-32,36,43,46,54H2,1-3H3.
What are the key properties of [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate?
[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate has a molecular weight of 975.50 g/mol, XLogP of 18.84, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate is sourced from PubChem (CID 139620737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).