1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid

C11H17N3O6S — CID 175345739

IUPAC1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=NC(O)COCCO
InChIInChI=1S/C7H8O3S.C4H9N3O3/c1-6-2-4-7(5-3-6)11(8,9)10;5-7-6-4(9)3-10-2-1-8/h2-5H,1H3,(H,8,9,10);4,8-9H,1-3H2
InChIKeyGDCUQGCQKAZHMA-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.87
Rot. Bonds6

About 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid

1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid (PubChem CID 175345739) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid
PubChem CID175345739
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=NC(O)COCCO
InChIInChI=1S/C7H8O3S.C4H9N3O3/c1-6-2-4-7(5-3-6)11(8,9)10;5-7-6-4(9)3-10-2-1-8/h2-5H,1H3,(H,8,9,10);4,8-9H,1-3H2
InChIKeyGDCUQGCQKAZHMA-UHFFFAOYSA-N
XLogP0.87
TPSA152.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxyethoxy)ethoxy]propan-2-ol;4-methylbenzenesulfonic acid
CID 158908873
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
azidoethane;4-methylbenzenesulfonic acid
CID 175041595
1-azido-2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 90413267
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
sodium;4-methylbenzenesulfonic acid;azide
CID 172780607
CID 87782180
CID 87782180
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid
CID 157221593
2-[2-[2-methoxy-2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethanol
CID 69492718
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
CID 86591834

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid?
The IUPAC name of 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid (CID 175345739) is 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.[N-]=[N+]=NC(O)COCCO.
What is the InChIKey of 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid?
The InChIKey is GDCUQGCQKAZHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H9N3O3/c1-6-2-4-7(5-3-6)11(8,9)10;5-7-6-4(9)3-10-2-1-8/h2-5H,1H3,(H,8,9,10);4,8-9H,1-3H2.
What are the key properties of 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid?
1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid has a molecular weight of 319.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175345739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).