sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride

C19H19NaO7S — CID 173275533

IUPACsodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride
SMILESCCOC(=O)c1ccc2c(OC)c3ccc(S(=O)(=O)O)cc3c(OC)c2c1.[H-].[Na+]
InChIInChI=1S/C19H18O7S.Na.H/c1-4-26-19(20)11-5-7-13-15(9-11)18(25-3)16-10-12(27(21,22)23)6-8-14(16)17(13)24-2;;/h5-10H,4H2,1-3H3,(H,21,22,23);;/q;+1;-1
InChIKeyGIPNFFDPRHDIAB-UHFFFAOYSA-N
MW414.41 g/mol
LogP0.55
Rot. Bonds5

About sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride

sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride (PubChem CID 173275533) has the molecular formula C19H19NaO7S and a molecular weight of 414.41 g/mol. Its IUPAC name is sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride
PubChem CID173275533
Molecular FormulaC19H19NaO7S
Molecular Weight414.41 g/mol
Exact Mass414.07
IUPAC Namesodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride
SMILESCCOC(=O)c1ccc2c(OC)c3ccc(S(=O)(=O)O)cc3c(OC)c2c1.[H-].[Na+]
InChIInChI=1S/C19H18O7S.Na.H/c1-4-26-19(20)11-5-7-13-15(9-11)18(25-3)16-10-12(27(21,22)23)6-8-14(16)17(13)24-2;;/h5-10H,4H2,1-3H3,(H,21,22,23);;/q;+1;-1
InChIKeyGIPNFFDPRHDIAB-UHFFFAOYSA-N
XLogP0.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butan-1-amine;9,10-dimethoxyanthracene-2-sulfonic acid
CID 172847112
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-methoxy-2-methylquinoline-6-carboxylate
CID 23877743

Frequently Asked Questions

What is the IUPAC name of sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride?
The IUPAC name of sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride (CID 173275533) is sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride.
What is the SMILES notation for sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride?
The canonical SMILES for sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride is CCOC(=O)c1ccc2c(OC)c3ccc(S(=O)(=O)O)cc3c(OC)c2c1.[H-].[Na+].
What is the InChIKey of sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride?
The InChIKey is GIPNFFDPRHDIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7S.Na.H/c1-4-26-19(20)11-5-7-13-15(9-11)18(25-3)16-10-12(27(21,22)23)6-8-14(16)17(13)24-2;;/h5-10H,4H2,1-3H3,(H,21,22,23);;/q;+1;-1.
What are the key properties of sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride?
sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride has a molecular weight of 414.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride is sourced from PubChem (CID 173275533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).