3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate

C43H72O18P4S3 — CID 162052889

IUPAC3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(CCCOS(=O)(=O)c1ccc(C)cc1)CP(=O)(OCC)OCC.CCOP(=O)(CCCOS(=O)(=O)c1ccc(C)cc1)OCC.Cc1ccc(S(=O)(=O)OCCCP(C)(C)=O)cc1
InChIInChI=1S/C17H30O8P2S.C14H23O6PS.C12H19O4PS/c1-5-22-26(18,15-27(19,23-6-2)24-7-3)14-8-13-25-28(20,21)17-11-9-16(4)10-12-17;1-4-18-21(15,19-5-2)12-6-11-20-22(16,17)14-9-7-13(3)8-10-14;1-11-5-7-12(8-6-11)18(14,15)16-9-4-10-17(2,3)13/h9-12H,5-8,13-15H2,1-4H3;7-10H,4-6,11-12H2,1-3H3;5-8H,4,9-10H2,1-3H3
InChIKeyYYTZNBZKAQUPHA-UHFFFAOYSA-N
MW1097.13 g/mol
LogP10.70
Rot. Bonds30

About 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate

3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate (PubChem CID 162052889) has the molecular formula C43H72O18P4S3 and a molecular weight of 1097.13 g/mol. Its IUPAC name is 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate
PubChem CID162052889
Molecular FormulaC43H72O18P4S3
Molecular Weight1097.13 g/mol
Exact Mass1096.28
IUPAC Name3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate
SMILESCCOP(=O)(CCCOS(=O)(=O)c1ccc(C)cc1)CP(=O)(OCC)OCC.CCOP(=O)(CCCOS(=O)(=O)c1ccc(C)cc1)OCC.Cc1ccc(S(=O)(=O)OCCCP(C)(C)=O)cc1
InChIInChI=1S/C17H30O8P2S.C14H23O6PS.C12H19O4PS/c1-5-22-26(18,15-27(19,23-6-2)24-7-3)14-8-13-25-28(20,21)17-11-9-16(4)10-12-17;1-4-18-21(15,19-5-2)12-6-11-20-22(16,17)14-9-7-13(3)8-10-14;1-11-5-7-12(8-6-11)18(14,15)16-9-4-10-17(2,3)13/h9-12H,5-8,13-15H2,1-4H3;7-10H,4-6,11-12H2,1-3H3;5-8H,4,9-10H2,1-3H3
InChIKeyYYTZNBZKAQUPHA-UHFFFAOYSA-N
XLogP10.70
TPSA244.54 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.13
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 138597163
[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 166556148
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
ethoxy-[(4-methylphenyl)sulfonyloxymethyl]phosphinic acid
CID 10957350
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
[diethoxymethyl(ethoxy)phosphoryl]methyl 4-methylbenzenesulfonate
CID 154191655
CID 59014857
CID 59014857
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404

Frequently Asked Questions

What is the IUPAC name of 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate (CID 162052889) is 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate is CCOP(=O)(CCCOS(=O)(=O)c1ccc(C)cc1)CP(=O)(OCC)OCC.CCOP(=O)(CCCOS(=O)(=O)c1ccc(C)cc1)OCC.Cc1ccc(S(=O)(=O)OCCCP(C)(C)=O)cc1.
What is the InChIKey of 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate?
The InChIKey is YYTZNBZKAQUPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O8P2S.C14H23O6PS.C12H19O4PS/c1-5-22-26(18,15-27(19,23-6-2)24-7-3)14-8-13-25-28(20,21)17-11-9-16(4)10-12-17;1-4-18-21(15,19-5-2)12-6-11-20-22(16,17)14-9-7-13(3)8-10-14;1-11-5-7-12(8-6-11)18(14,15)16-9-4-10-17(2,3)13/h9-12H,5-8,13-15H2,1-4H3;7-10H,4-6,11-12H2,1-3H3;5-8H,4,9-10H2,1-3H3.
What are the key properties of 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate?
3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate has a molecular weight of 1097.13 g/mol, XLogP of 10.70, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162052889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).