2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid

C12H10FNO4S2 — CID 43323584

IUPAC2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)cs1
InChIInChI=1S/C12H10FNO4S2/c1-7-14-8(5-19-7)6-20(17,18)9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeySHOGUZZFVNHNNV-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.26
Rot. Bonds4

About 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid

2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid (PubChem CID 43323584) has the molecular formula C12H10FNO4S2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
PubChem CID43323584
Molecular FormulaC12H10FNO4S2
Molecular Weight315.35 g/mol
Exact Mass315.00
IUPAC Name2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)cs1
InChIInChI=1S/C12H10FNO4S2/c1-7-14-8(5-19-7)6-20(17,18)9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeySHOGUZZFVNHNNV-UHFFFAOYSA-N
XLogP2.26
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid (CID 43323584) is 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid is Cc1nc(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)cs1.
What is the InChIKey of 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
The InChIKey is SHOGUZZFVNHNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4S2/c1-7-14-8(5-19-7)6-20(17,18)9-2-3-11(13)10(4-9)12(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid?
2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid has a molecular weight of 315.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).