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

C8H6ClFO5S — CID 165347712

IUPAC4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)F)cc1C(=O)O
InChIInChI=1S/C8H6ClFO5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyQVZUAPRFXNTEET-UHFFFAOYSA-N
MW268.65 g/mol
LogP1.71
Rot. Bonds3

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

4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid (PubChem CID 165347712) has the molecular formula C8H6ClFO5S and a molecular weight of 268.65 g/mol. Its IUPAC name is 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid
PubChem CID165347712
Molecular FormulaC8H6ClFO5S
Molecular Weight268.65 g/mol
Exact Mass267.96
IUPAC Name4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)F)cc1C(=O)O
InChIInChI=1S/C8H6ClFO5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)
InChIKeyQVZUAPRFXNTEET-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid?
The IUPAC name of 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid (CID 165347712) is 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid is COc1cc(Cl)c(S(=O)(=O)F)cc1C(=O)O.
What is the InChIKey of 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid?
The InChIKey is QVZUAPRFXNTEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12).
What are the key properties of 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid?
4-chloro-5-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 4-chloro-5-fluorosulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 165347712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).