2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid

C11H7F2NO4S2 — CID 43323694

IUPAC2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)Cc2cscn2)c1F
InChIInChI=1S/C11H7F2NO4S2/c12-7-1-2-8(10(13)9(7)11(15)16)20(17,18)4-6-3-19-5-14-6/h1-3,5H,4H2,(H,15,16)
InChIKeyKWBXXOVYMPOWIX-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.09
Rot. Bonds4

About 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid

2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid (PubChem CID 43323694) has the molecular formula C11H7F2NO4S2 and a molecular weight of 319.31 g/mol. Its IUPAC name is 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
PubChem CID43323694
Molecular FormulaC11H7F2NO4S2
Molecular Weight319.31 g/mol
Exact Mass318.98
IUPAC Name2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1c(F)ccc(S(=O)(=O)Cc2cscn2)c1F
InChIInChI=1S/C11H7F2NO4S2/c12-7-1-2-8(10(13)9(7)11(15)16)20(17,18)4-6-3-19-5-14-6/h1-3,5H,4H2,(H,15,16)
InChIKeyKWBXXOVYMPOWIX-UHFFFAOYSA-N
XLogP2.09
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid (CID 43323694) is 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid is O=C(O)c1c(F)ccc(S(=O)(=O)Cc2cscn2)c1F.
What is the InChIKey of 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is KWBXXOVYMPOWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO4S2/c12-7-1-2-8(10(13)9(7)11(15)16)20(17,18)4-6-3-19-5-14-6/h1-3,5H,4H2,(H,15,16).
What are the key properties of 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 319.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).