sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride

C10H11NaO7S — CID 174753124

IUPACsodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
SMILESCCOC(=O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C10H10O7S.Na.H/c1-2-17-10(13)6-3-4-7(9(11)12)8(5-6)18(14,15)16;;/h3-5H,2H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1
InChIKeyPKEKGROQLUEHQO-UHFFFAOYSA-N
MW298.25 g/mol
LogP-2.08
Rot. Bonds4

About sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride

sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride (PubChem CID 174753124) has the molecular formula C10H11NaO7S and a molecular weight of 298.25 g/mol. Its IUPAC name is sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
PubChem CID174753124
Molecular FormulaC10H11NaO7S
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Namesodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
SMILESCCOC(=O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C10H10O7S.Na.H/c1-2-17-10(13)6-3-4-7(9(11)12)8(5-6)18(14,15)16;;/h3-5H,2H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1
InChIKeyPKEKGROQLUEHQO-UHFFFAOYSA-N
XLogP-2.08
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;2,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 173139332
sodium;hydride;2-sulfoterephthalic acid
CID 173004511
sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
lithium;2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139451
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
CID 87698149
CID 87698149
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
2,5-bis(2-methylbutoxycarbonyl)benzenesulfonic acid
CID 87698623
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
CID 160968833
sodium;7-ethoxycarbonyl-9,10-dimethoxyanthracene-2-sulfonic acid;hydride
CID 173275533

Frequently Asked Questions

What is the IUPAC name of sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride?
The IUPAC name of sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride (CID 174753124) is sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride.
What is the SMILES notation for sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride?
The canonical SMILES for sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride is CCOC(=O)c1ccc(C(=O)O)c(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride?
The InChIKey is PKEKGROQLUEHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S.Na.H/c1-2-17-10(13)6-3-4-7(9(11)12)8(5-6)18(14,15)16;;/h3-5H,2H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride?
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride has a molecular weight of 298.25 g/mol, XLogP of -2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride is sourced from PubChem (CID 174753124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).