3-chlorosulfonyl-4-fluorobenzoic acid

C7H4ClFO4S — CID 3929891

IUPAC3-chlorosulfonyl-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H4ClFO4S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3H,(H,10,11)
InChIKeyLZGZJLJZSAGDKR-UHFFFAOYSA-N
MW238.62 g/mol
LogP1.45
Rot. Bonds2

About 3-chlorosulfonyl-4-fluorobenzoic acid

3-chlorosulfonyl-4-fluorobenzoic acid (PubChem CID 3929891) has the molecular formula C7H4ClFO4S and a molecular weight of 238.62 g/mol. Its IUPAC name is 3-chlorosulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-4-fluorobenzoic acid
PubChem CID3929891
Molecular FormulaC7H4ClFO4S
Molecular Weight238.62 g/mol
Exact Mass237.95
IUPAC Name3-chlorosulfonyl-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H4ClFO4S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3H,(H,10,11)
InChIKeyLZGZJLJZSAGDKR-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-4-fluorobenzoic acid?
The IUPAC name of 3-chlorosulfonyl-4-fluorobenzoic acid (CID 3929891) is 3-chlorosulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chlorosulfonyl-4-fluorobenzoic acid?
The InChIKey is LZGZJLJZSAGDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFO4S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3H,(H,10,11).
What are the key properties of 3-chlorosulfonyl-4-fluorobenzoic acid?
3-chlorosulfonyl-4-fluorobenzoic acid has a molecular weight of 238.62 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 3929891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).