5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid

C8H6ClFO5S — CID 122236027

IUPAC5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)F)c(Cl)cc1C(=O)O
InChIInChI=1S/C8H6ClFO5S/c1-15-6-3-7(16(10,13)14)5(9)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeySQFBPUXJZFNDSI-UHFFFAOYSA-N
MW268.65 g/mol
LogP1.71
Rot. Bonds3

About 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid

5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid (PubChem CID 122236027) has the molecular formula C8H6ClFO5S and a molecular weight of 268.65 g/mol. Its IUPAC name is 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid
PubChem CID122236027
Molecular FormulaC8H6ClFO5S
Molecular Weight268.65 g/mol
Exact Mass267.96
IUPAC Name5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid
SMILESCOc1cc(S(=O)(=O)F)c(Cl)cc1C(=O)O
InChIInChI=1S/C8H6ClFO5S/c1-15-6-3-7(16(10,13)14)5(9)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeySQFBPUXJZFNDSI-UHFFFAOYSA-N
XLogP1.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-5-(chlorosulfonyl)-2-methoxybenzoic acid
CID 10517227
4-(Chlorosulfonyl)-2-methoxybenzoic acid
CID 20184580
6-Chloro-2-fluoro-4-formyl-3-methoxybenzenesulfonyl chloride
CID 156365351
5-Chloro-4-fluoro-2-methoxy-benzoic acid
CID 84040385
5-Chloro-4-[2-fluoroethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 146108671
5-Chloro-2-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 154740059
5-Chloro-4-(2,2-difluoropropylsulfamoyl)-2-methoxybenzoic acid
CID 154742711
5-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 154841752
4-Chloro-5-(fluorosulfonyl)-2-methoxybenzoic acid
CID 165347712
Methyl 5-chloro-3-(fluorosulfonyl)-2-methoxybenzoate
CID 165460507
4-Chloro-2-methoxy-5-sulfamoylbenzoic acid
CID 11140041
3-(4-Carboxy-2-chloro-5-methoxyphenylthio)pivalic acid
CID 22118455

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid?
The IUPAC name of 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid (CID 122236027) is 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid is COc1cc(S(=O)(=O)F)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid?
The InChIKey is SQFBPUXJZFNDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO5S/c1-15-6-3-7(16(10,13)14)5(9)2-4(6)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid?
5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid has a molecular weight of 268.65 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluorosulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 122236027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).