[(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

C25H27F3N2O5S — CID 121324454

IUPAC[(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(\C(=O)C(F)(F)F)c2nc3ccccc3o2)c(C(C)C)c1
InChIInChI=1S/C25H27F3N2O5S/c1-13(2)16-11-17(14(3)4)22(18(12-16)15(5)6)36(32,33)35-30-21(23(31)25(26,27)28)24-29-19-9-7-8-10-20(19)34-24/h7-15H,1-6H3/b30-21+
InChIKeyJMLGSPOXUCCDIH-MWAVMZGNSA-N
MW524.56 g/mol
LogP6.44
Rot. Bonds8

About [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate

[(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 121324454) has the molecular formula C25H27F3N2O5S and a molecular weight of 524.56 g/mol. Its IUPAC name is [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID121324454
Molecular FormulaC25H27F3N2O5S
Molecular Weight524.56 g/mol
Exact Mass524.16
IUPAC Name[(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(\C(=O)C(F)(F)F)c2nc3ccccc3o2)c(C(C)C)c1
InChIInChI=1S/C25H27F3N2O5S/c1-13(2)16-11-17(14(3)4)22(18(12-16)15(5)6)36(32,33)35-30-21(23(31)25(26,27)28)24-29-19-9-7-8-10-20(19)34-24/h7-15H,1-6H3/b30-21+
InChIKeyJMLGSPOXUCCDIH-MWAVMZGNSA-N
XLogP6.44
TPSA98.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 121324454) is [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)O/N=C(\C(=O)C(F)(F)F)c2nc3ccccc3o2)c(C(C)C)c1.
What is the InChIKey of [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is JMLGSPOXUCCDIH-MWAVMZGNSA-N. The full InChI is InChI=1S/C25H27F3N2O5S/c1-13(2)16-11-17(14(3)4)22(18(12-16)15(5)6)36(32,33)35-30-21(23(31)25(26,27)28)24-29-19-9-7-8-10-20(19)34-24/h7-15H,1-6H3/b30-21+.
What are the key properties of [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 524.56 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(1,3-benzoxazol-2-yl)-3,3,3-trifluoro-2-oxopropylidene]amino] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 121324454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).