methyl 4-fluorosulfonylbenzoate

C8H7FO4S — CID 6432030

IUPACmethyl 4-fluorosulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C8H7FO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
InChIKeyZHXUKAUTLJXSJX-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.13
Rot. Bonds2

About methyl 4-fluorosulfonylbenzoate

methyl 4-fluorosulfonylbenzoate (PubChem CID 6432030) has the molecular formula C8H7FO4S and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl 4-fluorosulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-fluorosulfonylbenzoate
PubChem CID6432030
Molecular FormulaC8H7FO4S
Molecular Weight218.20 g/mol
Exact Mass218.00
IUPAC Namemethyl 4-fluorosulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C8H7FO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3
InChIKeyZHXUKAUTLJXSJX-UHFFFAOYSA-N
XLogP1.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-fluorosulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoic acid, 2-(aminosulfonyl)-, methyl ester
CID 42546
4-Sulfobenzoic acid
CID 69469
Methyl 2-(((aminocarbonyl)amino)sulfonyl)benzoate
CID 185403
Methyl 4-sulphamoylbenzoate
CID 89847
Benzoic acid, 3-(aminosulfonyl)-, methyl ester
CID 108836
1,3-Benzenedicarboxylic acid, 5-sulfo-, 1,3-dimethyl ester, potassium salt (1:1)
CID 516991
Skf 7711
CID 26441
Methyl 4-sulfanylbenzoate
CID 237573
4-(Fluorosulfonyl)benzoic acid
CID 67998
4-(Chlorosulfonyl)benzoic acid
CID 82385
Ethyl 2-(Aminosulfonyl)benzoate
CID 4652880
Benzoic acid, 3-(chlorosulfonyl)-, methyl ester
CID 113339

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluorosulfonylbenzoate?
The IUPAC name of methyl 4-fluorosulfonylbenzoate (CID 6432030) is methyl 4-fluorosulfonylbenzoate.
What is the SMILES notation for methyl 4-fluorosulfonylbenzoate?
The canonical SMILES for methyl 4-fluorosulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of methyl 4-fluorosulfonylbenzoate?
The InChIKey is ZHXUKAUTLJXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3.
What are the key properties of methyl 4-fluorosulfonylbenzoate?
methyl 4-fluorosulfonylbenzoate has a molecular weight of 218.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluorosulfonylbenzoate is sourced from PubChem (CID 6432030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).