(tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate

C44H85O3PS — CID 139620716

IUPAC(tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate
SMILESCCCCCCCCCCCc1cccc(S(=O)(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c1CCCCCCCCCCC
InChIInChI=1S/C44H85O3PS/c1-7-13-19-21-23-25-27-29-31-34-42-35-33-37-44(43(42)36-32-30-28-26-24-22-20-14-8-2)49(45,46)47-48(38-15-9-3,39-16-10-4,40-17-11-5)41-18-12-6/h33,35,37H,7-32,34,36,38-41H2,1-6H3
InChIKeyKECNNHSYEDGECP-UHFFFAOYSA-N
MW725.20 g/mol
LogP15.21
Rot. Bonds35

About (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate

(tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate (PubChem CID 139620716) has the molecular formula C44H85O3PS and a molecular weight of 725.20 g/mol. Its IUPAC name is (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate.

Molecular Properties

Compound Name(tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate
PubChem CID139620716
Molecular FormulaC44H85O3PS
Molecular Weight725.20 g/mol
Exact Mass724.60
IUPAC Name(tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate
SMILESCCCCCCCCCCCc1cccc(S(=O)(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c1CCCCCCCCCCC
InChIInChI=1S/C44H85O3PS/c1-7-13-19-21-23-25-27-29-31-34-42-35-33-37-44(43(42)36-32-30-28-26-24-22-20-14-8-2)49(45,46)47-48(38-15-9-3,39-16-10-4,40-17-11-5)41-18-12-6/h33,35,37H,7-32,34,36,38-41H2,1-6H3
InChIKeyKECNNHSYEDGECP-UHFFFAOYSA-N
XLogP15.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.20
LogP ≤ 515.21
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

2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
potassium 2,3-didodecylbenzenesulfonate
CID 23709137
barium(2+);bis(2,3-didodecylbenzenesulfonate)
CID 19806999
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
(tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate
CID 139620724
(tetraphenyl-λ5-phosphanyl) 2,3,4-trioctadecylbenzenesulfonate
CID 139620759
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1-ethyl-2,3-dihexadecylbenzene
CID 154356590

Frequently Asked Questions

What is the IUPAC name of (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate?
The IUPAC name of (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate (CID 139620716) is (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate.
What is the SMILES notation for (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate?
The canonical SMILES for (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate is CCCCCCCCCCCc1cccc(S(=O)(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c1CCCCCCCCCCC.
What is the InChIKey of (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate?
The InChIKey is KECNNHSYEDGECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85O3PS/c1-7-13-19-21-23-25-27-29-31-34-42-35-33-37-44(43(42)36-32-30-28-26-24-22-20-14-8-2)49(45,46)47-48(38-15-9-3,39-16-10-4,40-17-11-5)41-18-12-6/h33,35,37H,7-32,34,36,38-41H2,1-6H3.
What are the key properties of (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate?
(tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate has a molecular weight of 725.20 g/mol, XLogP of 15.21, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate is sourced from PubChem (CID 139620716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).