azidoethane;4-methylbenzenesulfonic acid

C9H13N3O3S — CID 175041595

IUPACazidoethane;4-methylbenzenesulfonic acid
SMILESCCN=[N+]=[N-].Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C2H5N3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3/h2-5H,1H3,(H,8,9,10);2H2,1H3
InChIKeyZBHSPNJNINGVGK-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.56
Rot. Bonds2

About azidoethane;4-methylbenzenesulfonic acid

azidoethane;4-methylbenzenesulfonic acid (PubChem CID 175041595) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is azidoethane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameazidoethane;4-methylbenzenesulfonic acid
PubChem CID175041595
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Nameazidoethane;4-methylbenzenesulfonic acid
SMILESCCN=[N+]=[N-].Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C2H5N3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3/h2-5H,1H3,(H,8,9,10);2H2,1H3
InChIKeyZBHSPNJNINGVGK-UHFFFAOYSA-N
XLogP2.56
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 172780607
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CID 87782180
4-methylbenzenesulfonic acid
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λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of azidoethane;4-methylbenzenesulfonic acid?
The IUPAC name of azidoethane;4-methylbenzenesulfonic acid (CID 175041595) is azidoethane;4-methylbenzenesulfonic acid.
What is the SMILES notation for azidoethane;4-methylbenzenesulfonic acid?
The canonical SMILES for azidoethane;4-methylbenzenesulfonic acid is CCN=[N+]=[N-].Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of azidoethane;4-methylbenzenesulfonic acid?
The InChIKey is ZBHSPNJNINGVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2H5N3/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-5-3/h2-5H,1H3,(H,8,9,10);2H2,1H3.
What are the key properties of azidoethane;4-methylbenzenesulfonic acid?
azidoethane;4-methylbenzenesulfonic acid has a molecular weight of 243.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azidoethane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175041595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).