(tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate

C56H103O3PS — CID 139620724

IUPAC(tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(S(=O)(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c2ccccc2c1CCCCCCCCCC
InChIInChI=1S/C56H103O3PS/c1-8-15-22-25-28-31-34-37-42-51-52(43-38-35-32-29-26-23-16-9-2)54(45-39-36-33-30-27-24-17-10-3)56(55-46-41-40-44-53(51)55)61(57,58)59-60(47-18-11-4,48-19-12-5,49-20-13-6)50-21-14-7/h40-41,44,46H,8-39,42-43,45,47-50H2,1-7H3
InChIKeyVTCKMEBSHJBBAM-UHFFFAOYSA-N
MW887.48 g/mol
LogP19.26
Rot. Bonds42

About (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate

(tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate (PubChem CID 139620724) has the molecular formula C56H103O3PS and a molecular weight of 887.48 g/mol. Its IUPAC name is (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate.

Molecular Properties

Compound Name(tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate
PubChem CID139620724
Molecular FormulaC56H103O3PS
Molecular Weight887.48 g/mol
Exact Mass886.74
IUPAC Name(tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(S(=O)(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c2ccccc2c1CCCCCCCCCC
InChIInChI=1S/C56H103O3PS/c1-8-15-22-25-28-31-34-37-42-51-52(43-38-35-32-29-26-23-16-9-2)54(45-39-36-33-30-27-24-17-10-3)56(55-46-41-40-44-53(51)55)61(57,58)59-60(47-18-11-4,48-19-12-5,49-20-13-6)50-21-14-7/h40-41,44,46H,8-39,42-43,45,47-50H2,1-7H3
InChIKeyVTCKMEBSHJBBAM-UHFFFAOYSA-N
XLogP19.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.48
LogP ≤ 519.26
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

[tributyl(ethyl)-λ5-phosphanyl] 2,3-dihexylnaphthalene-1-sulfonate
CID 139620697
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
CID 141384141
(tetrabutyl-λ5-phosphanyl) 2,3-di(undecyl)benzenesulfonate
CID 139620716
sodium;formaldehyde;2,3,4-tris-decylnaphthalene-1-sulfonate
CID 122612210
sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
CID 122613029
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
[ethyl(triphenyl)-λ5-phosphanyl] 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 139620737
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
CID 20574290
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
CID 88699384

Frequently Asked Questions

What is the IUPAC name of (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate?
The IUPAC name of (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate (CID 139620724) is (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate.
What is the SMILES notation for (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate?
The canonical SMILES for (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate is CCCCCCCCCCc1c(CCCCCCCCCC)c(S(=O)(=O)OP(CCCC)(CCCC)(CCCC)CCCC)c2ccccc2c1CCCCCCCCCC.
What is the InChIKey of (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate?
The InChIKey is VTCKMEBSHJBBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H103O3PS/c1-8-15-22-25-28-31-34-37-42-51-52(43-38-35-32-29-26-23-16-9-2)54(45-39-36-33-30-27-24-17-10-3)56(55-46-41-40-44-53(51)55)61(57,58)59-60(47-18-11-4,48-19-12-5,49-20-13-6)50-21-14-7/h40-41,44,46H,8-39,42-43,45,47-50H2,1-7H3.
What are the key properties of (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate?
(tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate has a molecular weight of 887.48 g/mol, XLogP of 19.26, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (tetrabutyl-λ5-phosphanyl) 2,3,4-tris-decylnaphthalene-1-sulfonate is sourced from PubChem (CID 139620724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).