[4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite

C84H124O8P2S — CID 54242161

IUPAC[4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2c(OP(O)O)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c(S(=O)(=O)c3ccc(OP(O)O)cc3)c2-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C84H124O8P2S/c1-73(2,3)49-41-55(77(13,14)15)63(56(42-49)78(16,17)18)67-69(65-59(81(25,26)27)45-51(75(7,8)9)46-60(65)82(28,29)30)72(95(89,90)54-39-37-53(38-40-54)91-93(85)86)70(66-61(83(31,32)33)47-52(76(10,11)12)48-62(66)84(34,35)36)68(71(67)92-94(87)88)64-57(79(19,20)21)43-50(74(4,5)6)44-58(64)80(22,23)24/h37-48,85-88H,1-36H3
InChIKeyQQTLCGVZONVYHT-UHFFFAOYSA-N
MW1355.92 g/mol
LogP23.94
Rot. Bonds10

About [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite

[4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite (PubChem CID 54242161) has the molecular formula C84H124O8P2S and a molecular weight of 1355.92 g/mol. Its IUPAC name is [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite
PubChem CID54242161
Molecular FormulaC84H124O8P2S
Molecular Weight1355.92 g/mol
Exact Mass1354.85
IUPAC Name[4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2c(OP(O)O)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c(S(=O)(=O)c3ccc(OP(O)O)cc3)c2-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C84H124O8P2S/c1-73(2,3)49-41-55(77(13,14)15)63(56(42-49)78(16,17)18)67-69(65-59(81(25,26)27)45-51(75(7,8)9)46-60(65)82(28,29)30)72(95(89,90)54-39-37-53(38-40-54)91-93(85)86)70(66-61(83(31,32)33)47-52(76(10,11)12)48-62(66)84(34,35)36)68(71(67)92-94(87)88)64-57(79(19,20)21)43-50(74(4,5)6)44-58(64)80(22,23)24/h37-48,85-88H,1-36H3
InChIKeyQQTLCGVZONVYHT-UHFFFAOYSA-N
XLogP23.94
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.92
LogP ≤ 523.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite?
The IUPAC name of [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite (CID 54242161) is [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite.
What is the SMILES notation for [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite?
The canonical SMILES for [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite is CC(C)(C)c1cc(C(C)(C)C)c(-c2c(OP(O)O)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c(S(=O)(=O)c3ccc(OP(O)O)cc3)c2-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite?
The InChIKey is QQTLCGVZONVYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H124O8P2S/c1-73(2,3)49-41-55(77(13,14)15)63(56(42-49)78(16,17)18)67-69(65-59(81(25,26)27)45-51(75(7,8)9)46-60(65)82(28,29)30)72(95(89,90)54-39-37-53(38-40-54)91-93(85)86)70(66-61(83(31,32)33)47-52(76(10,11)12)48-62(66)84(34,35)36)68(71(67)92-94(87)88)64-57(79(19,20)21)43-50(74(4,5)6)44-58(64)80(22,23)24/h37-48,85-88H,1-36H3.
What are the key properties of [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite?
[4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite has a molecular weight of 1355.92 g/mol, XLogP of 23.94, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dihydroxyphosphanyloxyphenyl)sulfonyl-2,3,5,6-tetrakis(2,4,6-tritert-butylphenyl)phenyl] dihydrogen phosphite is sourced from PubChem (CID 54242161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).