2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid

C28H28ClN2O5S+ — CID 59120202

About 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid

2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid (PubChem CID 59120202) has the molecular formula C28H28ClN2O5S+ and a molecular weight of 540.06 g/mol. Its IUPAC name is 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid
• PubChem CID: 59120202
• Molecular Formula: C28H28ClN2O5S+
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid
• SMILES: CCC(C=C1Oc2ccc(Cl)cc2N1C)Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O
• InChI: InChI=1S/C28H27ClN2O5S/c1-3-19(15-27-30(2)23-18-22(29)10-12-25(23)35-27)16-28-31(13-14-37(32,33)34)24-17-21(9-11-26(24)36-28)20-7-5-4-6-8-20/h4-12,15,17-19H,3,13-14,16H2,1-2H3/p+1
• InChIKey: NHGGWZKYTCXFGM-UHFFFAOYSA-O
• XLogP: 5.87
• TPSA: 83.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid?

The IUPAC name of 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid (CID 59120202) is 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid.

What is the SMILES notation for 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid?

The canonical SMILES for 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid is CCC(C=C1Oc2ccc(Cl)cc2N1C)Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCS(=O)(=O)O.

What is the InChIKey of 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid?

The InChIKey is NHGGWZKYTCXFGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27ClN2O5S/c1-3-19(15-27-30(2)23-18-22(29)10-12-25(23)35-27)16-28-31(13-14-37(32,33)34)24-17-21(9-11-26(24)36-28)20-7-5-4-6-8-20/h4-12,15,17-19H,3,13-14,16H2,1-2H3/p+1.

What are the key properties of 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid?

2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid has a molecular weight of 540.06 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid is sourced from PubChem (CID 59120202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).