5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid

C11H7ClFNO4S2 — CID 43323179

IUPAC5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2cscn2)c1F
InChIInChI=1S/C11H7ClFNO4S2/c12-6-1-8(11(15)16)10(13)9(2-6)20(17,18)4-7-3-19-5-14-7/h1-3,5H,4H2,(H,15,16)
InChIKeyUYCOLORUBAELKC-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.61
Rot. Bonds4

About 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid

5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid (PubChem CID 43323179) has the molecular formula C11H7ClFNO4S2 and a molecular weight of 335.77 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
PubChem CID43323179
Molecular FormulaC11H7ClFNO4S2
Molecular Weight335.77 g/mol
Exact Mass334.95
IUPAC Name5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2cscn2)c1F
InChIInChI=1S/C11H7ClFNO4S2/c12-6-1-8(11(15)16)10(13)9(2-6)20(17,18)4-7-3-19-5-14-7/h1-3,5H,4H2,(H,15,16)
InChIKeyUYCOLORUBAELKC-UHFFFAOYSA-N
XLogP2.61
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid (CID 43323179) is 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)Cc2cscn2)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
The InChIKey is UYCOLORUBAELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFNO4S2/c12-6-1-8(11(15)16)10(13)9(2-6)20(17,18)4-7-3-19-5-14-7/h1-3,5H,4H2,(H,15,16).
What are the key properties of 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid?
5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid has a molecular weight of 335.77 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(1,3-thiazol-4-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).