[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate

C26H19F5O6S2 — CID 140644206

IUPAC[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2ccccc2)c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C26H19F5O6S2/c1-16(2)23(33)36-24(25(27,28)29)26(30,31)39(34,35)37-38(17-10-4-3-5-11-17)20-14-8-6-12-18(20)22(32)19-13-7-9-15-21(19)38/h3-15,24H,1H2,2H3
InChIKeyJWLBIIFGFHLLEU-UHFFFAOYSA-N
MW586.56 g/mol
LogP6.42
Rot. Bonds7

About [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate

[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate (PubChem CID 140644206) has the molecular formula C26H19F5O6S2 and a molecular weight of 586.56 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate
PubChem CID140644206
Molecular FormulaC26H19F5O6S2
Molecular Weight586.56 g/mol
Exact Mass586.05
IUPAC Name[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2ccccc2)c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C26H19F5O6S2/c1-16(2)23(33)36-24(25(27,28)29)26(30,31)39(34,35)37-38(17-10-4-3-5-11-17)20-14-8-6-12-18(20)22(32)19-13-7-9-15-21(19)38/h3-15,24H,1H2,2H3
InChIKeyJWLBIIFGFHLLEU-UHFFFAOYSA-N
XLogP6.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate (CID 140644206) is [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c2ccccc2)c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is JWLBIIFGFHLLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5O6S2/c1-16(2)23(33)36-24(25(27,28)29)26(30,31)39(34,35)37-38(17-10-4-3-5-11-17)20-14-8-6-12-18(20)22(32)19-13-7-9-15-21(19)38/h3-15,24H,1H2,2H3.
What are the key properties of [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate?
[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 586.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 140644206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).