2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid

C12H9F2NO4S2 — CID 43140927

IUPAC2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2F)cs1
InChIInChI=1S/C12H9F2NO4S2/c1-6-15-7(4-20-6)5-21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyZSFMSHYUMVZXJM-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.40
Rot. Bonds4

About 2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid

2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid (PubChem CID 43140927) has the molecular formula C12H9F2NO4S2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
PubChem CID43140927
Molecular FormulaC12H9F2NO4S2
Molecular Weight333.34 g/mol
Exact Mass332.99
IUPAC Name2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2F)cs1
InChIInChI=1S/C12H9F2NO4S2/c1-6-15-7(4-20-6)5-21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyZSFMSHYUMVZXJM-UHFFFAOYSA-N
XLogP2.40
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.40
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-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid (CID 43140927) is 2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid is Cc1nc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2F)cs1.
What is the InChIKey of 2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The InChIKey is ZSFMSHYUMVZXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4S2/c1-6-15-7(4-20-6)5-21(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
2,6-difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid has a molecular weight of 333.34 g/mol, XLogP of 2.40, 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-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43140927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).