2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid

C13H21NO12S — CID 175437149

IUPAC2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid
SMILESO=C(O)c1ccccc1OS(=O)(=O)O.OCCON(OCCO)OCCO
InChIInChI=1S/C7H6O6S.C6H15NO6/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;8-1-4-11-7(12-5-2-9)13-6-3-10/h1-4H,(H,8,9)(H,10,11,12);8-10H,1-6H2
InChIKeyNNFPXDWZHPTJAW-UHFFFAOYSA-N
MW415.37 g/mol
LogP-1.37
Rot. Bonds12

About 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid

2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid (PubChem CID 175437149) has the molecular formula C13H21NO12S and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid
PubChem CID175437149
Molecular FormulaC13H21NO12S
Molecular Weight415.37 g/mol
Exact Mass415.08
IUPAC Name2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid
SMILESO=C(O)c1ccccc1OS(=O)(=O)O.OCCON(OCCO)OCCO
InChIInChI=1S/C7H6O6S.C6H15NO6/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;8-1-4-11-7(12-5-2-9)13-6-3-10/h1-4H,(H,8,9)(H,10,11,12);8-10H,1-6H2
InChIKeyNNFPXDWZHPTJAW-UHFFFAOYSA-N
XLogP-1.37
TPSA192.52 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
formic acid;2-sulfooxybenzoic acid
CID 175322032
2-[bis(2-hydroxyethoxy)amino]oxyethanol;terephthalic acid
CID 70580984
ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
CID 87433563
2-fluorosulfonyloxybenzoic acid
CID 130224552
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
1H-imidazole;2-sulfooxybenzoic acid
CID 174709210
(2-sulfooxyphenyl) hydrogen carbonate
CID 70118698
2-ethenylsulfonyloxybenzoic acid
CID 90205575
dilithium;hydride;phthalic acid
CID 173011412
2-Biphenylyl Sulfate Potassium Salt
CID 171369906
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid?
The IUPAC name of 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid (CID 175437149) is 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid is O=C(O)c1ccccc1OS(=O)(=O)O.OCCON(OCCO)OCCO.
What is the InChIKey of 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid?
The InChIKey is NNFPXDWZHPTJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C6H15NO6/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;8-1-4-11-7(12-5-2-9)13-6-3-10/h1-4H,(H,8,9)(H,10,11,12);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid?
2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid has a molecular weight of 415.37 g/mol, XLogP of -1.37, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid is sourced from PubChem (CID 175437149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).