[2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite

C56H62O12P2S — CID 140503569

IUPAC[2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite
SMILESCOc1ccccc1OP(Oc1ccccc1C=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)c1cc(C(C)(C)CC(C)(C)C)ccc1OP(Oc1ccccc1C=O)Oc1ccccc1C=O
InChIInChI=1S/C56H62O12P2S/c1-53(2,3)37-55(7,8)42-28-30-49(67-69(63-44-23-15-12-20-39(44)34-57)64-45-24-16-13-21-40(45)35-58)51(32-42)71(60,61)52-33-43(56(9,10)38-54(4,5)6)29-31-50(52)68-70(65-46-25-17-14-22-41(46)36-59)66-48-27-19-18-26-47(48)62-11/h12-36H,37-38H2,1-11H3
InChIKeyAHONYLOEFKHZMI-UHFFFAOYSA-N
MW1021.12 g/mol
LogP14.92
Rot. Bonds22

About [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite

[2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite (PubChem CID 140503569) has the molecular formula C56H62O12P2S and a molecular weight of 1021.12 g/mol. Its IUPAC name is [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite.

Molecular Properties

Compound Name[2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite
PubChem CID140503569
Molecular FormulaC56H62O12P2S
Molecular Weight1021.12 g/mol
Exact Mass1020.34
IUPAC Name[2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite
SMILESCOc1ccccc1OP(Oc1ccccc1C=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)c1cc(C(C)(C)CC(C)(C)C)ccc1OP(Oc1ccccc1C=O)Oc1ccccc1C=O
InChIInChI=1S/C56H62O12P2S/c1-53(2,3)37-55(7,8)42-28-30-49(67-69(63-44-23-15-12-20-39(44)34-57)64-45-24-16-13-21-40(45)35-58)51(32-42)71(60,61)52-33-43(56(9,10)38-54(4,5)6)29-31-50(52)68-70(65-46-25-17-14-22-41(46)36-59)66-48-27-19-18-26-47(48)62-11/h12-36H,37-38H2,1-11H3
InChIKeyAHONYLOEFKHZMI-UHFFFAOYSA-N
XLogP14.92
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.12
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-dinaphthalen-1-yloxyphosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] dinaphthalen-1-yl phosphite
CID 58640395
[2-[2-bis[2-(1,3-dioxolan-2-yl)phenoxy]phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] bis[2-(1,3-dioxolan-2-yl)phenyl] phosphite
CID 140503561
[8-bis(2-formylphenoxy)phosphanyloxy-9,10-dioxoanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite
CID 58931597
[8-bis(2-formylphenoxy)phosphanyloxy-9-hydroxyanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite
CID 91203679
[2-[2-bis(2-formylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] bis(2-formylphenyl) phosphite
CID 89185095
[2-[bis(2-formylphenoxy)phosphanyloxymethyl]phenyl] bis(2-formylphenyl) phosphite
CID 58611063
5-(2,6-dimethoxyphenyl)-2-methoxybenzaldehyde
CID 116810898
2-(2-formylphenoxy)-6-methoxybenzaldehyde
CID 102334226
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
2-[2-(2,4-ditert-butylphenoxy)ethoxy]benzaldehyde
CID 22685837
(2-formylphenyl) ethanesulfonate
CID 142982567
[2-[2-bis[2-(1,3-dioxolan-2-yl)phenoxy]phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] bis[2-(1,3-dioxolan-2-yl)phenyl] phosphite
CID 140503584

Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite?
The IUPAC name of [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite (CID 140503569) is [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite.
What is the SMILES notation for [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite?
The canonical SMILES for [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite is COc1ccccc1OP(Oc1ccccc1C=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1S(=O)(=O)c1cc(C(C)(C)CC(C)(C)C)ccc1OP(Oc1ccccc1C=O)Oc1ccccc1C=O.
What is the InChIKey of [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite?
The InChIKey is AHONYLOEFKHZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62O12P2S/c1-53(2,3)37-55(7,8)42-28-30-49(67-69(63-44-23-15-12-20-39(44)34-57)64-45-24-16-13-21-40(45)35-58)51(32-42)71(60,61)52-33-43(56(9,10)38-54(4,5)6)29-31-50(52)68-70(65-46-25-17-14-22-41(46)36-59)66-48-27-19-18-26-47(48)62-11/h12-36H,37-38H2,1-11H3.
What are the key properties of [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite?
[2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite has a molecular weight of 1021.12 g/mol, XLogP of 14.92, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(2-formylphenoxy)phosphanyloxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenyl] (2-formylphenyl) (2-methoxyphenyl) phosphite is sourced from PubChem (CID 140503569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).