(3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate

C17H16F2O4S — CID 8908852

IUPAC(3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate
SMILESCC(C)c1cccc(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C17H16F2O4S/c1-11(2)13-4-3-5-14(10-13)23-16(20)12-6-8-15(9-7-12)24(21,22)17(18)19/h3-11,17H,1-2H3
InChIKeyOMEJFBRHHSGHOK-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.03
Rot. Bonds5

About (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate

(3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate (PubChem CID 8908852) has the molecular formula C17H16F2O4S and a molecular weight of 354.37 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate
PubChem CID8908852
Molecular FormulaC17H16F2O4S
Molecular Weight354.37 g/mol
Exact Mass354.07
IUPAC Name(3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate
SMILESCC(C)c1cccc(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C17H16F2O4S/c1-11(2)13-4-3-5-14(10-13)23-16(20)12-6-8-15(9-7-12)24(21,22)17(18)19/h3-11,17H,1-2H3
InChIKeyOMEJFBRHHSGHOK-UHFFFAOYSA-N
XLogP4.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate (CID 8908852) is (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate is CC(C)c1cccc(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1.
What is the InChIKey of (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is OMEJFBRHHSGHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O4S/c1-11(2)13-4-3-5-14(10-13)23-16(20)12-6-8-15(9-7-12)24(21,22)17(18)19/h3-11,17H,1-2H3.
What are the key properties of (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate?
(3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 354.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 8908852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).