2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid

C13H19N3O5S — CID 163510455

IUPAC2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCOCCN=[N+]=[N-])c1
InChIInChI=1S/C13H19N3O5S/c1-11-2-3-13(22(17,18)19)12(10-11)4-6-20-8-9-21-7-5-15-16-14/h2-3,10H,4-9H2,1H3,(H,17,18,19)
InChIKeyDCGLTQZUKBDGOO-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.13
Rot. Bonds10

About 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid

2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 163510455) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
PubChem CID163510455
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCOCCN=[N+]=[N-])c1
InChIInChI=1S/C13H19N3O5S/c1-11-2-3-13(22(17,18)19)12(10-11)4-6-20-8-9-21-7-5-15-16-14/h2-3,10H,4-9H2,1H3,(H,17,18,19)
InChIKeyDCGLTQZUKBDGOO-UHFFFAOYSA-N
XLogP2.13
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-[2-(1-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 175497204
2-[2-[2-[2-[2-(2,2-dimethylpropanoyloxyamino)oxyethoxy]ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 175335450
4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
2-azido-4-methylbenzenesulfonic acid
CID 21159589
4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
CID 54406005
4-methyl-2-(2-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
CID 88823138
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid (CID 163510455) is 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCOCCN=[N+]=[N-])c1.
What is the InChIKey of 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is DCGLTQZUKBDGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-11-2-3-13(22(17,18)19)12(10-11)4-6-20-8-9-21-7-5-15-16-14/h2-3,10H,4-9H2,1H3,(H,17,18,19).
What are the key properties of 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 329.38 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 163510455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).