3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate

C12H13O9S- — CID 18798115

IUPAC3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
SMILESO=C([O-])c1cc(C(=O)OCCOCCO)cc(S(=O)(=O)O)c1
InChIInChI=1S/C12H14O9S/c13-1-2-20-3-4-21-12(16)9-5-8(11(14)15)6-10(7-9)22(17,18)19/h5-7,13H,1-4H2,(H,14,15)(H,17,18,19)/p-1
InChIKeyPCUOTSVILHSTDT-UHFFFAOYSA-M
MW333.29 g/mol
LogP-1.54
Rot. Bonds8

About 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate

3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate (PubChem CID 18798115) has the molecular formula C12H13O9S- and a molecular weight of 333.29 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
PubChem CID18798115
Molecular FormulaC12H13O9S-
Molecular Weight333.29 g/mol
Exact Mass333.03
IUPAC Name3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
SMILESO=C([O-])c1cc(C(=O)OCCOCCO)cc(S(=O)(=O)O)c1
InChIInChI=1S/C12H14O9S/c13-1-2-20-3-4-21-12(16)9-5-8(11(14)15)6-10(7-9)22(17,18)19/h5-7,13H,1-4H2,(H,14,15)(H,17,18,19)/p-1
InChIKeyPCUOTSVILHSTDT-UHFFFAOYSA-M
XLogP-1.54
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 5-1.54
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

potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
CID 57489105
CID 57489105
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159798659
3,5-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159438976
potassium 3,5-disulfobenzoate
CID 163417377
benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid
CID 173396773
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704
sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate
CID 156852113
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate (CID 18798115) is 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate is O=C([O-])c1cc(C(=O)OCCOCCO)cc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate?
The InChIKey is PCUOTSVILHSTDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O9S/c13-1-2-20-3-4-21-12(16)9-5-8(11(14)15)6-10(7-9)22(17,18)19/h5-7,13H,1-4H2,(H,14,15)(H,17,18,19)/p-1.
What are the key properties of 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate?
3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate has a molecular weight of 333.29 g/mol, XLogP of -1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate is sourced from PubChem (CID 18798115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).