(4-benzylsulfonylphenyl)methyl 4-fluorobenzoate

C21H17FO4S — CID 1301189

IUPAC(4-benzylsulfonylphenyl)methyl 4-fluorobenzoate
SMILESO=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H17FO4S/c22-19-10-8-18(9-11-19)21(23)26-14-16-6-12-20(13-7-16)27(24,25)15-17-4-2-1-3-5-17/h1-13H,14-15H2
InChIKeyDDEUIUXTRQBDJB-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.16
Rot. Bonds6

About (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate

(4-benzylsulfonylphenyl)methyl 4-fluorobenzoate (PubChem CID 1301189) has the molecular formula C21H17FO4S and a molecular weight of 384.43 g/mol. Its IUPAC name is (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(4-benzylsulfonylphenyl)methyl 4-fluorobenzoate
PubChem CID1301189
Molecular FormulaC21H17FO4S
Molecular Weight384.43 g/mol
Exact Mass384.08
IUPAC Name(4-benzylsulfonylphenyl)methyl 4-fluorobenzoate
SMILESO=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H17FO4S/c22-19-10-8-18(9-11-19)21(23)26-14-16-6-12-20(13-7-16)27(24,25)15-17-4-2-1-3-5-17/h1-13H,14-15H2
InChIKeyDDEUIUXTRQBDJB-UHFFFAOYSA-N
XLogP4.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate?
The IUPAC name of (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate (CID 1301189) is (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate.
What is the SMILES notation for (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate?
The canonical SMILES for (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate is O=C(OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate?
The InChIKey is DDEUIUXTRQBDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO4S/c22-19-10-8-18(9-11-19)21(23)26-14-16-6-12-20(13-7-16)27(24,25)15-17-4-2-1-3-5-17/h1-13H,14-15H2.
What are the key properties of (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate?
(4-benzylsulfonylphenyl)methyl 4-fluorobenzoate has a molecular weight of 384.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylphenyl)methyl 4-fluorobenzoate is sourced from PubChem (CID 1301189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).