[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

C64H76O16P2S — CID 140503561

IUPAC[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
SMILESCC(C)(C)CC(C)(C)c1ccc(OP(Oc2ccccc2C2OCCO2)Oc2ccccc2C2OCCO2)c(S(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2OP(Oc2ccccc2C2OCCO2)Oc2ccccc2C2OCCO2)c1
InChIInChI=1S/C64H76O16P2S/c1-61(2,3)41-63(7,8)43-27-29-53(79-81(75-49-23-15-11-19-45(49)57-67-31-32-68-57)76-50-24-16-12-20-46(50)58-69-33-34-70-58)55(39-43)83(65,66)56-40-44(64(9,10)42-62(4,5)6)28-30-54(56)80-82(77-51-25-17-13-21-47(51)59-71-35-36-72-59)78-52-26-18-14-22-48(52)60-73-37-38-74-60/h11-30,39-40,57-60H,31-38,41-42H2,1-10H3
InChIKeyXFGBVGLKDWSFIP-UHFFFAOYSA-N
MW1195.31 g/mol
LogP15.66
Rot. Bonds22

About [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

[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 (PubChem CID 140503561) has the molecular formula C64H76O16P2S and a molecular weight of 1195.31 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140503561
Molecular FormulaC64H76O16P2S
Molecular Weight1195.31 g/mol
Exact Mass1194.43
IUPAC Name[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
SMILESCC(C)(C)CC(C)(C)c1ccc(OP(Oc2ccccc2C2OCCO2)Oc2ccccc2C2OCCO2)c(S(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2OP(Oc2ccccc2C2OCCO2)Oc2ccccc2C2OCCO2)c1
InChIInChI=1S/C64H76O16P2S/c1-61(2,3)41-63(7,8)43-27-29-53(79-81(75-49-23-15-11-19-45(49)57-67-31-32-68-57)76-50-24-16-12-20-46(50)58-69-33-34-70-58)55(39-43)83(65,66)56-40-44(64(9,10)42-62(4,5)6)28-30-54(56)80-82(77-51-25-17-13-21-47(51)59-71-35-36-72-59)78-52-26-18-14-22-48(52)60-73-37-38-74-60/h11-30,39-40,57-60H,31-38,41-42H2,1-10H3
InChIKeyXFGBVGLKDWSFIP-UHFFFAOYSA-N
XLogP15.66
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.31
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[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
[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-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
2-(2-trityloxyphenyl)-1,3-dioxolane
CID 173251485
[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] [4-(2-methylbutan-2-yl)-2-[5-(2-methylbutan-2-yl)-2-oxo-3H-1-benzofuran-3-yl]phenyl] [2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite
CID 126668393
2-[2-(1,3-dioxolan-2-yl)phenoxy]ethanol
CID 170873933
2-[2-(1,3-dioxolan-2-yl)phenyl]acetic acid
CID 10262496
[2-(1,4-dioxan-2-yl)phenyl] [2-(1,3-dioxolan-2-yl)phenyl] [2-(4-methoxy-2-propylbenzoyl)phenyl] phosphite
CID 142850174
2-[2-[(4-tert-butylphenoxy)methyl]phenyl]-1,3-dioxolane
CID 67069163
CID 158792811
CID 158792811
1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
CID 140720974
2-(2,4,4-trimethylpentan-2-yl)naphthalene
CID 18987503

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)CC(C)(C)c1ccc(OP(Oc2ccccc2C2OCCO2)Oc2ccccc2C2OCCO2)c(S(=O)(=O)c2cc(C(C)(C)CC(C)(C)C)ccc2OP(Oc2ccccc2C2OCCO2)Oc2ccccc2C2OCCO2)c1.
What is the InChIKey of [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?
The InChIKey is XFGBVGLKDWSFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76O16P2S/c1-61(2,3)41-63(7,8)43-27-29-53(79-81(75-49-23-15-11-19-45(49)57-67-31-32-68-57)76-50-24-16-12-20-46(50)58-69-33-34-70-58)55(39-43)83(65,66)56-40-44(64(9,10)42-62(4,5)6)28-30-54(56)80-82(77-51-25-17-13-21-47(51)59-71-35-36-72-59)78-52-26-18-14-22-48(52)60-73-37-38-74-60/h11-30,39-40,57-60H,31-38,41-42H2,1-10H3.
What are the key properties of [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?
[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 has a molecular weight of 1195.31 g/mol, XLogP of 15.66, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140503561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).