1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

C39H64O13P2S+2 — CID 175721499

IUPAC1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
SMILESCC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=C(O)CCSCCC(=O)O.O=[P+](O)O[P+](=O)O
InChIInChI=1S/C33H52O4.C6H10O4S.O5P2/c1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;7-5(8)1-3-11-4-2-6(9)10;1-6(2)5-7(3)4/h13-18,34-37H,19-21H2,1-12H3;1-4H2,(H,7,8)(H,9,10);/p+2
InChIKeyWEDGJTAFHNJCJT-UHFFFAOYSA-P
MW834.94 g/mol
LogP7.05
Rot. Bonds14

About 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (PubChem CID 175721499) has the molecular formula C39H64O13P2S+2 and a molecular weight of 834.94 g/mol. Its IUPAC name is 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

Molecular Properties

Compound Name1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
PubChem CID175721499
Molecular FormulaC39H64O13P2S+2
Molecular Weight834.94 g/mol
Exact Mass834.35
IUPAC Name1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
SMILESCC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=C(O)CCSCCC(=O)O.O=[P+](O)O[P+](=O)O
InChIInChI=1S/C33H52O4.C6H10O4S.O5P2/c1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;7-5(8)1-3-11-4-2-6(9)10;1-6(2)5-7(3)4/h13-18,34-37H,19-21H2,1-12H3;1-4H2,(H,7,8)(H,9,10);/p+2
InChIKeyWEDGJTAFHNJCJT-UHFFFAOYSA-P
XLogP7.05
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.94
LogP ≤ 57.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The IUPAC name of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (CID 175721499) is 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.
What is the SMILES notation for 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The canonical SMILES for 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.O=C(O)CCSCCC(=O)O.O=[P+](O)O[P+](=O)O.
What is the InChIKey of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
The InChIKey is WEDGJTAFHNJCJT-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H52O4.C6H10O4S.O5P2/c1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;7-5(8)1-3-11-4-2-6(9)10;1-6(2)5-7(3)4/h13-18,34-37H,19-21H2,1-12H3;1-4H2,(H,7,8)(H,9,10);/p+2.
What are the key properties of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium has a molecular weight of 834.94 g/mol, XLogP of 7.05, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;3-(2-carboxyethylsulfanyl)propanoic acid;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is sourced from PubChem (CID 175721499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).