sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate

C12H13NaO9S — CID 156852113

IUPACsodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate
SMILESO=C([O-])c1cccc(C(=O)OCCOCCO)c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H14O9S.Na/c13-4-5-20-6-7-21-12(16)9-3-1-2-8(11(14)15)10(9)22(17,18)19;/h1-3,13H,4-7H2,(H,14,15)(H,17,18,19);/q;+1/p-1
InChIKeyPHDYKHAJOAITHX-UHFFFAOYSA-M
MW356.28 g/mol
LogP-4.53
Rot. Bonds8

About sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate

sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate (PubChem CID 156852113) has the molecular formula C12H13NaO9S and a molecular weight of 356.28 g/mol. Its IUPAC name is sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate.

Molecular Properties

Compound Namesodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate
PubChem CID156852113
Molecular FormulaC12H13NaO9S
Molecular Weight356.28 g/mol
Exact Mass356.02
IUPAC Namesodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate
SMILESO=C([O-])c1cccc(C(=O)OCCOCCO)c1S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H14O9S.Na/c13-4-5-20-6-7-21-12(16)9-3-1-2-8(11(14)15)10(9)22(17,18)19;/h1-3,13H,4-7H2,(H,14,15)(H,17,18,19);/q;+1/p-1
InChIKeyPHDYKHAJOAITHX-UHFFFAOYSA-M
XLogP-4.53
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 5-4.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
CID 101274297
2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate
CID 18349951
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate
CID 22620908
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
2,6-bis(dimethylphosphanyloxycarbonyl)benzenesulfonic acid
CID 139815429
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
2,6-bis(methoxycarbonyl)benzenesulfonic acid;hydrate
CID 172770358
2-[2-[2-[2-(2-phenylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-phenylbenzoate
CID 23024567

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate?
The IUPAC name of sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate (CID 156852113) is sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate.
What is the SMILES notation for sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate?
The canonical SMILES for sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate is O=C([O-])c1cccc(C(=O)OCCOCCO)c1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate?
The InChIKey is PHDYKHAJOAITHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O9S.Na/c13-4-5-20-6-7-21-12(16)9-3-1-2-8(11(14)15)10(9)22(17,18)19;/h1-3,13H,4-7H2,(H,14,15)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate?
sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate has a molecular weight of 356.28 g/mol, XLogP of -4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate is sourced from PubChem (CID 156852113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).