2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol

C16H17FO5S — CID 134876154

IUPAC2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol
SMILESCOc1ccc(C(O)C(F)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C16H17FO5S/c1-21-11-8-9-13(14(10-11)22-2)15(18)16(17)23(19,20)12-6-4-3-5-7-12/h3-10,15-16,18H,1-2H3
InChIKeyZPYQUPPMELPJHT-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.51
Rot. Bonds6

About 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol

2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol (PubChem CID 134876154) has the molecular formula C16H17FO5S and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol
PubChem CID134876154
Molecular FormulaC16H17FO5S
Molecular Weight340.37 g/mol
Exact Mass340.08
IUPAC Name2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol
SMILESCOc1ccc(C(O)C(F)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C16H17FO5S/c1-21-11-8-9-13(14(10-11)22-2)15(18)16(17)23(19,20)12-6-4-3-5-7-12/h3-10,15-16,18H,1-2H3
InChIKeyZPYQUPPMELPJHT-UHFFFAOYSA-N
XLogP2.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol?
The IUPAC name of 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol (CID 134876154) is 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol?
The canonical SMILES for 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol is COc1ccc(C(O)C(F)S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol?
The InChIKey is ZPYQUPPMELPJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO5S/c1-21-11-8-9-13(14(10-11)22-2)15(18)16(17)23(19,20)12-6-4-3-5-7-12/h3-10,15-16,18H,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol?
2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol has a molecular weight of 340.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(2,4-dimethoxyphenyl)-2-fluoroethanol is sourced from PubChem (CID 134876154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).