2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene

C54H87O3PS — CID 23331073

IUPAC2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene
SMILESCCCCCCc1cccc(CCCCCC)c1OP(=O)(Oc1c(CCCCCC)cccc1CCCCCC)Sc1c(CCCCCC)cccc1CCCCCC
InChIInChI=1S/C54H87O3PS/c1-7-13-19-25-34-46-40-31-41-47(35-26-20-14-8-2)52(46)56-58(55,57-53-48(36-27-21-15-9-3)42-32-43-49(53)37-28-22-16-10-4)59-54-50(38-29-23-17-11-5)44-33-45-51(54)39-30-24-18-12-6/h31-33,40-45H,7-30,34-39H2,1-6H3
InChIKeyKQBVZVTYROYCFH-UHFFFAOYSA-N
MW847.33 g/mol
LogP18.78
Rot. Bonds36

About 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene

2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene (PubChem CID 23331073) has the molecular formula C54H87O3PS and a molecular weight of 847.33 g/mol. Its IUPAC name is 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene.

Molecular Properties

Compound Name2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene
PubChem CID23331073
Molecular FormulaC54H87O3PS
Molecular Weight847.33 g/mol
Exact Mass846.61
IUPAC Name2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene
SMILESCCCCCCc1cccc(CCCCCC)c1OP(=O)(Oc1c(CCCCCC)cccc1CCCCCC)Sc1c(CCCCCC)cccc1CCCCCC
InChIInChI=1S/C54H87O3PS/c1-7-13-19-25-34-46-40-31-41-47(35-26-20-14-8-2)52(46)56-58(55,57-53-48(36-27-21-15-9-3)42-32-43-49(53)37-28-22-16-10-4)59-54-50(38-29-23-17-11-5)44-33-45-51(54)39-30-24-18-12-6/h31-33,40-45H,7-30,34-39H2,1-6H3
InChIKeyKQBVZVTYROYCFH-UHFFFAOYSA-N
XLogP18.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.33
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2,6-dioctylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane;tin(2+) dihydride
CID 173428384
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
1-tetradecylnaphthalene
CID 14402128
tris(2-octadecylnaphthalen-1-yl) phosphate
CID 139785035
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
2-phenoxy-1,3-di(tetradecyl)benzene
CID 101292182

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene?
The IUPAC name of 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene (CID 23331073) is 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene.
What is the SMILES notation for 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene?
The canonical SMILES for 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene is CCCCCCc1cccc(CCCCCC)c1OP(=O)(Oc1c(CCCCCC)cccc1CCCCCC)Sc1c(CCCCCC)cccc1CCCCCC.
What is the InChIKey of 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene?
The InChIKey is KQBVZVTYROYCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87O3PS/c1-7-13-19-25-34-46-40-31-41-47(35-26-20-14-8-2)52(46)56-58(55,57-53-48(36-27-21-15-9-3)42-32-43-49(53)37-28-22-16-10-4)59-54-50(38-29-23-17-11-5)44-33-45-51(54)39-30-24-18-12-6/h31-33,40-45H,7-30,34-39H2,1-6H3.
What are the key properties of 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene?
2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene has a molecular weight of 847.33 g/mol, XLogP of 18.78, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dihexylphenoxy)-(2,6-dihexylphenyl)sulfanylphosphoryl]oxy-1,3-dihexylbenzene is sourced from PubChem (CID 23331073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).