ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid

C25H28O15S — CID 157383932

IUPACethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid
SMILESO=C(O)c1ccc(O)cc1.O=C(OCCOC(=O)c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)(O)O.OCCO
InChIInChI=1S/C16H14O6.C7H6O3.C2H6O2.H2O4S/c17-13-5-1-11(2-6-13)15(19)21-9-10-22-16(20)12-3-7-14(18)8-4-12;8-6-3-1-5(2-4-6)7(9)10;3-1-2-4;1-5(2,3)4/h1-8,17-18H,9-10H2;1-4,8H,(H,9,10);3-4H,1-2H2;(H2,1,2,3,4)
InChIKeyHIADFJVWYVLOOC-UHFFFAOYSA-N
MW600.55 g/mol
LogP1.52
Rot. Bonds7

About ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid

ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid (PubChem CID 157383932) has the molecular formula C25H28O15S and a molecular weight of 600.55 g/mol. Its IUPAC name is ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid.

Molecular Properties

Compound Nameethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid
PubChem CID157383932
Molecular FormulaC25H28O15S
Molecular Weight600.55 g/mol
Exact Mass600.11
IUPAC Nameethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid
SMILESO=C(O)c1ccc(O)cc1.O=C(OCCOC(=O)c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)(O)O.OCCO
InChIInChI=1S/C16H14O6.C7H6O3.C2H6O2.H2O4S/c17-13-5-1-11(2-6-13)15(19)21-9-10-22-16(20)12-3-7-14(18)8-4-12;8-6-3-1-5(2-4-6)7(9)10;3-1-2-4;1-5(2,3)4/h1-8,17-18H,9-10H2;1-4,8H,(H,9,10);3-4H,1-2H2;(H2,1,2,3,4)
InChIKeyHIADFJVWYVLOOC-UHFFFAOYSA-N
XLogP1.52
TPSA265.65 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 51.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid?
The IUPAC name of ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid (CID 157383932) is ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid.
What is the SMILES notation for ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid?
The canonical SMILES for ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid is O=C(O)c1ccc(O)cc1.O=C(OCCOC(=O)c1ccc(O)cc1)c1ccc(O)cc1.O=S(=O)(O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid?
The InChIKey is HIADFJVWYVLOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6.C7H6O3.C2H6O2.H2O4S/c17-13-5-1-11(2-6-13)15(19)21-9-10-22-16(20)12-3-7-14(18)8-4-12;8-6-3-1-5(2-4-6)7(9)10;3-1-2-4;1-5(2,3)4/h1-8,17-18H,9-10H2;1-4,8H,(H,9,10);3-4H,1-2H2;(H2,1,2,3,4).
What are the key properties of ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid?
ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid has a molecular weight of 600.55 g/mol, XLogP of 1.52, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid is sourced from PubChem (CID 157383932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).