4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine

C28H25F6NO6S — CID 145207553

About 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine

4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 145207553) has the molecular formula C28H25F6NO6S and a molecular weight of 617.56 g/mol. Its IUPAC name is 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 145207553
• Molecular Formula: C28H25F6NO6S
• Molecular Weight: 617.56 g/mol
• Exact Mass: 617.13
• IUPAC Name: 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: CC1(C(=O)O)CCOCC1.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(F)cc(F)c3F)cc21
• InChI: InChI=1S/C21H13F6NO3S.C7H12O3/c22-14-10-16(20(24)17(23)11-14)12-4-5-19-18(8-12)28(6-7-31-19)32(29,30)15-3-1-2-13(9-15)21(25,26)27;1-7(6(8)9)2-4-10-5-3-7/h1-5,8-11H,6-7H2;2-5H2,1H3,(H,8,9)
• InChIKey: XIMVYBKTIWQPAQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine (CID 145207553) is 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine is CC1(C(=O)O)CCOCC1.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3cc(F)cc(F)c3F)cc21.

What is the InChIKey of 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is XIMVYBKTIWQPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO3S.C7H12O3/c22-14-10-16(20(24)17(23)11-14)12-4-5-19-18(8-12)28(6-7-31-19)32(29,30)15-3-1-2-13(9-15)21(25,26)27;1-7(6(8)9)2-4-10-5-3-7/h1-5,8-11H,6-7H2;2-5H2,1H3,(H,8,9).

What are the key properties of 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine?

4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 617.56 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyloxane-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]sulfonyl-6-(2,3,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 145207553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).