sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride

C10H11NaO7S — CID 175079130

IUPACsodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
SMILESCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)O.[H-].[Na+]
InChIInChI=1S/C10H10O7S.Na.H/c1-2-17-10(13)7-4-3-6(18(14,15)16)5-8(7)9(11)12;;/h3-5H,2H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1
InChIKeyJPFONYASZXUYPF-UHFFFAOYSA-N
MW298.25 g/mol
LogP-2.08
Rot. Bonds4

About sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride

sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride (PubChem CID 175079130) has the molecular formula C10H11NaO7S and a molecular weight of 298.25 g/mol. Its IUPAC name is sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride.

Molecular Properties

Compound Namesodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
PubChem CID175079130
Molecular FormulaC10H11NaO7S
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Namesodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
SMILESCCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)O.[H-].[Na+]
InChIInChI=1S/C10H10O7S.Na.H/c1-2-17-10(13)7-4-3-6(18(14,15)16)5-8(7)9(11)12;;/h3-5H,2H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1
InChIKeyJPFONYASZXUYPF-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;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-sulfophthalic acid;trihydrochloride
CID 173375578
3,4-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 22078096
2-(2,5-dimethylphenoxy)carbonyl-5-sulfobenzoic acid
CID 88801994
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
3,4-bis[[(E)-henicos-4-enoxy]carbonyl]benzenesulfonic acid
CID 101309300
4-(3-ethoxycarbonylphenoxy)sulfonylphthalic acid
CID 88801735
3,4-bis[[(E)-hexadec-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308608
3,4-bis[[(E)-dodec-3-enoxy]carbonyl]benzenesulfonic acid
CID 101308200
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229

Frequently Asked Questions

What is the IUPAC name of sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride?
The IUPAC name of sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride (CID 175079130) is sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride.
What is the SMILES notation for sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride?
The canonical SMILES for sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride is CCOC(=O)c1ccc(S(=O)(=O)O)cc1C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride?
The InChIKey is JPFONYASZXUYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7S.Na.H/c1-2-17-10(13)7-4-3-6(18(14,15)16)5-8(7)9(11)12;;/h3-5H,2H2,1H3,(H,11,12)(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride?
sodium;2-ethoxycarbonyl-5-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;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride is sourced from PubChem (CID 175079130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).