[4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate

C28H26F2O6S — CID 59360528

IUPAC[4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)CC)cc1
InChIInChI=1S/C28H26F2O6S/c1-4-25(31)35-19-27(29,30)37(33,34)28(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(18-16-23)36-26(32)20(2)3/h5-18H,2,4,19H2,1,3H3
InChIKeyPAFDWTPYEDOUHH-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.42
Rot. Bonds10

About [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate

[4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate (PubChem CID 59360528) has the molecular formula C28H26F2O6S and a molecular weight of 528.57 g/mol. Its IUPAC name is [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate
PubChem CID59360528
Molecular FormulaC28H26F2O6S
Molecular Weight528.57 g/mol
Exact Mass528.14
IUPAC Name[4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)CC)cc1
InChIInChI=1S/C28H26F2O6S/c1-4-25(31)35-19-27(29,30)37(33,34)28(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(18-16-23)36-26(32)20(2)3/h5-18H,2,4,19H2,1,3H3
InChIKeyPAFDWTPYEDOUHH-UHFFFAOYSA-N
XLogP5.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate (CID 59360528) is [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)CC)cc1.
What is the InChIKey of [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is PAFDWTPYEDOUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2O6S/c1-4-25(31)35-19-27(29,30)37(33,34)28(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(18-16-23)36-26(32)20(2)3/h5-18H,2,4,19H2,1,3H3.
What are the key properties of [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate?
[4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 528.57 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,1-difluoro-2-propanoyloxyethyl)sulfonyl-diphenylmethyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59360528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).