methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate

C15H13FO5S — CID 171990088

IUPACmethyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)cc2)c(S(=O)(=O)F)c1
InChIInChI=1S/C15H13FO5S/c1-20-12-6-3-10(4-7-12)13-8-5-11(15(17)21-2)9-14(13)22(16,18)19/h3-9H,1-2H3
InChIKeyLUXUVWYAKDWVLC-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.81
Rot. Bonds4

About methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate

methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate (PubChem CID 171990088) has the molecular formula C15H13FO5S and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate
PubChem CID171990088
Molecular FormulaC15H13FO5S
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Namemethyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)cc2)c(S(=O)(=O)F)c1
InChIInChI=1S/C15H13FO5S/c1-20-12-6-3-10(4-7-12)13-8-5-11(15(17)21-2)9-14(13)22(16,18)19/h3-9H,1-2H3
InChIKeyLUXUVWYAKDWVLC-UHFFFAOYSA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-Methoxycarbonylphenyl)sulfonyloxyphenyl]benzoic acid
CID 9117488
Methyl 4'-methoxy(1,1'-biphenyl)-4-carboxylate
CID 1393415
4-[(Z)-1,3-bis(4-methoxyphenyl)-3-oxoprop-1-enyl]-2,3,5,6-tetramethylbenzenesulfonyl fluoride
CID 122234226
Methyl 2-fluoro-4-(4-methoxyphenyl)benzoate
CID 11184524
2-Methoxy-5-[2-(trifluoromethyl)benzoyl]benzenesulfonyl chloride
CID 13376479
Methyl 7-methoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027140
Methyl 4'-(trifluoromethanesulfonyloxy)-[1,1'-biphenyl]-4-carboxylate
CID 22492882
2-Fluoro-5-(4-methoxy-benzoyl)-benzenesulfonamide
CID 44235278
2,3-Difluoro-5-(4-methoxybenzoyl)benzenesulfonamide
CID 44235280
(3-Fluoro-4-methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57084238
3-[2-(3-Fluoro-4-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
CID 57150178
[5-Fluoro-4-methoxy-2-(trifluoromethyl)phenyl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57275719

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate?
The IUPAC name of methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate (CID 171990088) is methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate.
What is the SMILES notation for methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate?
The canonical SMILES for methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate is COC(=O)c1ccc(-c2ccc(OC)cc2)c(S(=O)(=O)F)c1.
What is the InChIKey of methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate?
The InChIKey is LUXUVWYAKDWVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO5S/c1-20-12-6-3-10(4-7-12)13-8-5-11(15(17)21-2)9-14(13)22(16,18)19/h3-9H,1-2H3.
What are the key properties of methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate?
methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate has a molecular weight of 324.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluorosulfonyl-4-(4-methoxyphenyl)benzoate is sourced from PubChem (CID 171990088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).