methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate

C9H8ClFO5S — CID 165460507

IUPACmethyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)F)c1OC
InChIInChI=1S/C9H8ClFO5S/c1-15-8-6(9(12)16-2)3-5(10)4-7(8)17(11,13)14/h3-4H,1-2H3
InChIKeyXHFJEDUQQXNTLI-UHFFFAOYSA-N
MW282.68 g/mol
LogP1.79
Rot. Bonds3

About methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate

methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate (PubChem CID 165460507) has the molecular formula C9H8ClFO5S and a molecular weight of 282.68 g/mol. Its IUPAC name is methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate
PubChem CID165460507
Molecular FormulaC9H8ClFO5S
Molecular Weight282.68 g/mol
Exact Mass281.98
IUPAC Namemethyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(S(=O)(=O)F)c1OC
InChIInChI=1S/C9H8ClFO5S/c1-15-8-6(9(12)16-2)3-5(10)4-7(8)17(11,13)14/h3-4H,1-2H3
InChIKeyXHFJEDUQQXNTLI-UHFFFAOYSA-N
XLogP1.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 5-chloro-3-(chlorosulfonyl)-2-methoxybenzoate
CID 24226050
5-Chloro-4-(fluorosulfonyl)-2-methoxybenzoic acid
CID 122236027
Methyl 5-chloro-3-(5-chloro-2-methoxybenzoyl)-2-methoxybenzenesulfonate
CID 374890
5-Chloro-3-(5-chloro-2-methoxy-benzoyl)-2-methoxy-benzenesulfonic acid
CID 374893
ethyl 6-chloro-8-(chlorosulfonyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599472
Prop-2-enylsulfonyl 5-chloro-2-(trifluoromethoxy)benzoate
CID 174538030
(5-Chloro-2-methoxyphenyl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 8942795
Methyl 2-(3-chloro-4-fluorophenyl)sulfonyloxybenzoate
CID 26946113
5-Chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
5-Chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43510587
5-Chloro-3-(2,2-difluoroethylsulfonyl)-2-methoxybenzoic acid
CID 54939283
5-Chloro-2-methoxy-3-(3,3,3-trifluoropropylsulfonyl)benzoic acid
CID 64567134

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate?
The IUPAC name of methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate (CID 165460507) is methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate.
What is the SMILES notation for methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate?
The canonical SMILES for methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate is COC(=O)c1cc(Cl)cc(S(=O)(=O)F)c1OC.
What is the InChIKey of methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate?
The InChIKey is XHFJEDUQQXNTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO5S/c1-15-8-6(9(12)16-2)3-5(10)4-7(8)17(11,13)14/h3-4H,1-2H3.
What are the key properties of methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate?
methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate has a molecular weight of 282.68 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-fluorosulfonyl-2-methoxybenzoate is sourced from PubChem (CID 165460507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).