disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid

C18H20Na2O10S2 — CID 173245085

IUPACdisodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
SMILESO=C(CCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1)Oc1ccc(S(=O)(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H18O10S2.2Na.2H/c19-17(27-13-5-9-15(10-6-13)29(21,22)23)3-1-2-4-18(20)28-14-7-11-16(12-8-14)30(24,25)26;;;;/h5-12H,1-4H2,(H,21,22,23)(H,24,25,26);;;;/q;2*+1;2*-1
InChIKeyHOIXRJVEHBYDAS-UHFFFAOYSA-N
MW506.46 g/mol
LogP-3.52
Rot. Bonds9

About disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid

disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid (PubChem CID 173245085) has the molecular formula C18H20Na2O10S2 and a molecular weight of 506.46 g/mol. Its IUPAC name is disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Namedisodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
PubChem CID173245085
Molecular FormulaC18H20Na2O10S2
Molecular Weight506.46 g/mol
Exact Mass506.03
IUPAC Namedisodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid
SMILESO=C(CCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1)Oc1ccc(S(=O)(=O)O)cc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H18O10S2.2Na.2H/c19-17(27-13-5-9-15(10-6-13)29(21,22)23)3-1-2-4-18(20)28-14-7-11-16(12-8-14)30(24,25)26;;;;/h5-12H,1-4H2,(H,21,22,23)(H,24,25,26);;;;/q;2*+1;2*-1
InChIKeyHOIXRJVEHBYDAS-UHFFFAOYSA-N
XLogP-3.52
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 5-3.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
CID 131871996
CID 131871996
4-(2-bromoacetyl)oxybenzenesulfonic acid
CID 88855110
4-hex-4-enoyloxybenzenesulfonic acid
CID 56625825
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
CID 21129187
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
4-hex-3-enoyloxybenzenesulfonic acid
CID 56625450

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid?
The IUPAC name of disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid (CID 173245085) is disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid.
What is the SMILES notation for disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid?
The canonical SMILES for disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid is O=C(CCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1)Oc1ccc(S(=O)(=O)O)cc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid?
The InChIKey is HOIXRJVEHBYDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O10S2.2Na.2H/c19-17(27-13-5-9-15(10-6-13)29(21,22)23)3-1-2-4-18(20)28-14-7-11-16(12-8-14)30(24,25)26;;;;/h5-12H,1-4H2,(H,21,22,23)(H,24,25,26);;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid?
disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid has a molecular weight of 506.46 g/mol, XLogP of -3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;4-[6-oxo-6-(4-sulfophenoxy)hexanoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 173245085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).