diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate

C55H95O7PS — CID 159110156

IUPACdiphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
SMILESCCCCCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1.CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H58O4S.C25H37O3P/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-18-23-26-29(27-24-19-14-12-15-20-24)28-25-21-16-13-17-22-25/h3-28H2,1-2H3;12-17,19-22H,2-11,18,23H2,1H3
InChIKeyKEJRVCWRDPHAHM-UHFFFAOYSA-N
MW931.40 g/mol
LogP18.13
Rot. Bonds45

About diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate

diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate (PubChem CID 159110156) has the molecular formula C55H95O7PS and a molecular weight of 931.40 g/mol. Its IUPAC name is diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate.

Molecular Properties

Compound Namediphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
PubChem CID159110156
Molecular FormulaC55H95O7PS
Molecular Weight931.40 g/mol
Exact Mass930.65
IUPAC Namediphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
SMILESCCCCCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1.CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C30H58O4S.C25H37O3P/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-18-23-26-29(27-24-19-14-12-15-20-24)28-25-21-16-13-17-22-25/h3-28H2,1-2H3;12-17,19-22H,2-11,18,23H2,1H3
InChIKeyKEJRVCWRDPHAHM-UHFFFAOYSA-N
XLogP18.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.40
LogP ≤ 518.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
diphenyl 11-undecoxyundecyl phosphite
CID 101311931
CID 173301944
CID 173301944
2H-benzotriazole;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate
CID 174947525
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
butyl 3-decylsulfanylpropanoate
CID 170856947
3-(2-carboxyethylsulfanyl)propanoic acid;dodecyl octadecanoate
CID 159460444
hexyl 4-(4-hexoxy-4-oxobutyl)sulfanylbutanoate
CID 139695142
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
cyclohexyl phenyl undecyl phosphite
CID 101312055

Frequently Asked Questions

What is the IUPAC name of diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate?
The IUPAC name of diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate (CID 159110156) is diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate.
What is the SMILES notation for diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate?
The canonical SMILES for diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate is CCCCCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1.CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate?
The InChIKey is KEJRVCWRDPHAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4S.C25H37O3P/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-18-23-26-29(27-24-19-14-12-15-20-24)28-25-21-16-13-17-22-25/h3-28H2,1-2H3;12-17,19-22H,2-11,18,23H2,1H3.
What are the key properties of diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate?
diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate has a molecular weight of 931.40 g/mol, XLogP of 18.13, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl tridecyl phosphite;dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate is sourced from PubChem (CID 159110156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).