disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate

C21H28Na2O14S2 — CID 157255352

IUPACdisodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate
SMILESCCC(=O)OC(=O)CC.CCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.O.O.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+]
InChIInChI=1S/C9H10O5S.C6H6O4S.C6H10O3.2Na.2H2O/c1-2-9(10)14-7-3-5-8(6-4-7)15(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10;1-3-5(7)9-6(8)4-2;;;;/h3-6H,2H2,1H3,(H,11,12,13);1-4,7H,(H,8,9,10);3-4H2,1-2H3;;;2*1H2/q;;;2*+1;;/p-2
InChIKeyOWEHUXMQLXYNQT-UHFFFAOYSA-L
MW614.55 g/mol
LogP-5.56
Rot. Bonds6

About disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate

disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate (PubChem CID 157255352) has the molecular formula C21H28Na2O14S2 and a molecular weight of 614.55 g/mol. Its IUPAC name is disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate.

Molecular Properties

Compound Namedisodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate
PubChem CID157255352
Molecular FormulaC21H28Na2O14S2
Molecular Weight614.55 g/mol
Exact Mass614.07
IUPAC Namedisodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate
SMILESCCC(=O)OC(=O)CC.CCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.O.O.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+]
InChIInChI=1S/C9H10O5S.C6H6O4S.C6H10O3.2Na.2H2O/c1-2-9(10)14-7-3-5-8(6-4-7)15(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10;1-3-5(7)9-6(8)4-2;;;;/h3-6H,2H2,1H3,(H,11,12,13);1-4,7H,(H,8,9,10);3-4H2,1-2H3;;;2*1H2/q;;;2*+1;;/p-2
InChIKeyOWEHUXMQLXYNQT-UHFFFAOYSA-L
XLogP-5.56
TPSA267.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 5-5.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
zinc;bis(4-hydroxybenzenesulfonate);hydrate
CID 140994815
disodium;acetaldehyde;acetic acid;4-hydroxybenzenesulfonate;methane;2-(nonanoylamino)acetic acid;4-[2-(nonanoylamino)acetyl]oxybenzenesulfonate;hydrate
CID 161171783
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
sodium 4-[4-(2-butoxyethoxy)-4-oxobutanoyl]oxybenzenesulfonate
CID 110193235
(3,4-dihydroxyphenyl) propanoate;methanesulfonic acid
CID 159183845
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
sodium 4-(2-chloro-2-ethylhexanoyl)oxybenzenesulfonate
CID 23668136

Frequently Asked Questions

What is the IUPAC name of disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate?
The IUPAC name of disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate (CID 157255352) is disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate.
What is the SMILES notation for disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate?
The canonical SMILES for disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate is CCC(=O)OC(=O)CC.CCC(=O)Oc1ccc(S(=O)(=O)[O-])cc1.O.O.O=S(=O)([O-])c1ccc(O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate?
The InChIKey is OWEHUXMQLXYNQT-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H10O5S.C6H6O4S.C6H10O3.2Na.2H2O/c1-2-9(10)14-7-3-5-8(6-4-7)15(11,12)13;7-5-1-3-6(4-2-5)11(8,9)10;1-3-5(7)9-6(8)4-2;;;;/h3-6H,2H2,1H3,(H,11,12,13);1-4,7H,(H,8,9,10);3-4H2,1-2H3;;;2*1H2/q;;;2*+1;;/p-2.
What are the key properties of disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate?
disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate has a molecular weight of 614.55 g/mol, XLogP of -5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-hydroxybenzenesulfonate;4-propanoyloxybenzenesulfonate;propanoyl propanoate;dihydrate is sourced from PubChem (CID 157255352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).