bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium

C40H50O11PS2+ — CID 87689419

IUPACbis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium
SMILESCC(C)(C)c1ccc(Oc2cccc(CCCC(O[P+](=O)OC(CCCc3cccc(Oc4ccc(C(C)(C)C)cc4)c3)S(=O)(=O)O)S(=O)(=O)O)c2)cc1
InChIInChI=1S/C40H49O11PS2/c1-39(2,3)31-19-23-33(24-20-31)48-35-15-7-11-29(27-35)13-9-17-37(53(42,43)44)50-52(41)51-38(54(45,46)47)18-10-14-30-12-8-16-36(28-30)49-34-25-21-32(22-26-34)40(4,5)6/h7-8,11-12,15-16,19-28,37-38H,9-10,13-14,17-18H2,1-6H3,(H-,42,43,44,45,46,47)/p+1
InChIKeyLWURGTJKVRSGNS-UHFFFAOYSA-O
MW801.94 g/mol
LogP10.33
Rot. Bonds18

About bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium

bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium (PubChem CID 87689419) has the molecular formula C40H50O11PS2+ and a molecular weight of 801.94 g/mol. Its IUPAC name is bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium
PubChem CID87689419
Molecular FormulaC40H50O11PS2+
Molecular Weight801.94 g/mol
Exact Mass801.25
IUPAC Namebis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium
SMILESCC(C)(C)c1ccc(Oc2cccc(CCCC(O[P+](=O)OC(CCCc3cccc(Oc4ccc(C(C)(C)C)cc4)c3)S(=O)(=O)O)S(=O)(=O)O)c2)cc1
InChIInChI=1S/C40H49O11PS2/c1-39(2,3)31-19-23-33(24-20-31)48-35-15-7-11-29(27-35)13-9-17-37(53(42,43)44)50-52(41)51-38(54(45,46)47)18-10-14-30-12-8-16-36(28-30)49-34-25-21-32(22-26-34)40(4,5)6/h7-8,11-12,15-16,19-28,37-38H,9-10,13-14,17-18H2,1-6H3,(H-,42,43,44,45,46,47)/p+1
InChIKeyLWURGTJKVRSGNS-UHFFFAOYSA-O
XLogP10.33
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.94
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium?
The IUPAC name of bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium (CID 87689419) is bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium.
What is the SMILES notation for bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium?
The canonical SMILES for bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium is CC(C)(C)c1ccc(Oc2cccc(CCCC(O[P+](=O)OC(CCCc3cccc(Oc4ccc(C(C)(C)C)cc4)c3)S(=O)(=O)O)S(=O)(=O)O)c2)cc1.
What is the InChIKey of bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium?
The InChIKey is LWURGTJKVRSGNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49O11PS2/c1-39(2,3)31-19-23-33(24-20-31)48-35-15-7-11-29(27-35)13-9-17-37(53(42,43)44)50-52(41)51-38(54(45,46)47)18-10-14-30-12-8-16-36(28-30)49-34-25-21-32(22-26-34)40(4,5)6/h7-8,11-12,15-16,19-28,37-38H,9-10,13-14,17-18H2,1-6H3,(H-,42,43,44,45,46,47)/p+1.
What are the key properties of bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium?
bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium has a molecular weight of 801.94 g/mol, XLogP of 10.33, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(4-tert-butylphenoxy)phenyl]-1-sulfobutoxy]-oxophosphanium is sourced from PubChem (CID 87689419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).