(tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate

C84H133O3PS — CID 139620759

IUPAC(tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c(CCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C84H133O3PS/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-53-64-77-75-76-84(89(85,86)87-88(78-65-54-49-55-66-78,79-67-56-50-57-68-79,80-69-58-51-59-70-80)81-71-60-52-61-72-81)83(74-63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)82(77)73-62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-52,54-61,65-72,75-76H,4-48,53,62-64,73-74H2,1-3H3
InChIKeySFYFYZCACMHSNM-UHFFFAOYSA-N
MW1254.03 g/mol
LogP25.57
Rot. Bonds58

About (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate

(tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate (PubChem CID 139620759) has the molecular formula C84H133O3PS and a molecular weight of 1254.03 g/mol. Its IUPAC name is (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate.

Molecular Properties

Compound Name(tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate
PubChem CID139620759
Molecular FormulaC84H133O3PS
Molecular Weight1254.03 g/mol
Exact Mass1252.97
IUPAC Name(tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c(CCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C84H133O3PS/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-53-64-77-75-76-84(89(85,86)87-88(78-65-54-49-55-66-78,79-67-56-50-57-68-79,80-69-58-51-59-70-80)81-71-60-52-61-72-81)83(74-63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)82(77)73-62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-52,54-61,65-72,75-76H,4-48,53,62-64,73-74H2,1-3H3
InChIKeySFYFYZCACMHSNM-UHFFFAOYSA-N
XLogP25.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds58
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.03
LogP ≤ 525.57
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

lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
(tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate
CID 139620716
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
(tetraphenyl-λ5-phosphanyl) 2,3-dibutylnaphthalene-1-sulfonate
CID 139620794
[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 139620737
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
3,4-dioctylbenzene-1,2-disulfonic acid
CID 18944593
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
1,2-di(icosyl)naphthalene
CID 90782201
1,2-didecylnaphthalene
CID 22410831
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060

Frequently Asked Questions

What is the IUPAC name of (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate?
The IUPAC name of (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate (CID 139620759) is (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate.
What is the SMILES notation for (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate?
The canonical SMILES for (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate is CCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c(CCCCCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate?
The InChIKey is SFYFYZCACMHSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H133O3PS/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-53-64-77-75-76-84(89(85,86)87-88(78-65-54-49-55-66-78,79-67-56-50-57-68-79,80-69-58-51-59-70-80)81-71-60-52-61-72-81)83(74-63-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)82(77)73-62-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-52,54-61,65-72,75-76H,4-48,53,62-64,73-74H2,1-3H3.
What are the key properties of (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate?
(tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate has a molecular weight of 1254.03 g/mol, XLogP of 25.57, 58 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate is sourced from PubChem (CID 139620759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).