azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid

C18H29NO6S — CID 175024781

About azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid

azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid (PubChem CID 175024781) has the molecular formula C18H29NO6S and a molecular weight of 387.50 g/mol. Its IUPAC name is azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid
• PubChem CID: 175024781
• Molecular Formula: C18H29NO6S
• Molecular Weight: 387.50 g/mol
• Exact Mass: 387.17
• IUPAC Name: azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid
• SMILES: C=C(C)C(=O)OCCOCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C.N
• InChI: InChI=1S/C18H26O6S.H3N/c1-11(2)18(19)24-10-9-23-8-7-16-13(4)12(3)14(5)17(15(16)6)25(20,21)22;/h1,7-10H2,2-6H3,(H,20,21,22);1H3
• InChIKey: JNRJNORNAHMISB-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 124.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.50
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid?

The IUPAC name of azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid (CID 175024781) is azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid.

What is the SMILES notation for azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid?

The canonical SMILES for azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid is C=C(C)C(=O)OCCOCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1C.N.

What is the InChIKey of azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid?

The InChIKey is JNRJNORNAHMISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S.H3N/c1-11(2)18(19)24-10-9-23-8-7-16-13(4)12(3)14(5)17(15(16)6)25(20,21)22;/h1,7-10H2,2-6H3,(H,20,21,22);1H3.

What are the key properties of azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid?

azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid has a molecular weight of 387.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2,3,4,6-tetramethyl-5-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 175024781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).