3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid

C8H6ClFO4S — CID 16775741

IUPAC3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClFO4S/c1-4-6(10)2-5(8(11)12)3-7(4)15(9,13)14/h2-3H,1H3,(H,11,12)
InChIKeyDIXGDMOYQRKMCG-UHFFFAOYSA-N
MW252.65 g/mol
LogP1.76
Rot. Bonds2

About 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid

3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid (PubChem CID 16775741) has the molecular formula C8H6ClFO4S and a molecular weight of 252.65 g/mol. Its IUPAC name is 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
PubChem CID16775741
Molecular FormulaC8H6ClFO4S
Molecular Weight252.65 g/mol
Exact Mass251.97
IUPAC Name3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6ClFO4S/c1-4-6(10)2-5(8(11)12)3-7(4)15(9,13)14/h2-3H,1H3,(H,11,12)
InChIKeyDIXGDMOYQRKMCG-UHFFFAOYSA-N
XLogP1.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid (CID 16775741) is 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid?
The InChIKey is DIXGDMOYQRKMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO4S/c1-4-6(10)2-5(8(11)12)3-7(4)15(9,13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid?
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid has a molecular weight of 252.65 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 16775741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).