2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid

C13H14ClNO6S — CID 91572691

IUPAC2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid
SMILESCOC1(C)C=C(c2c(S(C)(=O)=O)ccc(C(=O)O)c2Cl)NO1
InChIInChI=1S/C13H14ClNO6S/c1-13(20-2)6-8(15-21-13)10-9(22(3,18)19)5-4-7(11(10)14)12(16)17/h4-6,15H,1-3H3,(H,16,17)
InChIKeyQLKBVFXENPTINP-UHFFFAOYSA-N
MW347.78 g/mol
LogP1.68
Rot. Bonds4

About 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid

2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid (PubChem CID 91572691) has the molecular formula C13H14ClNO6S and a molecular weight of 347.78 g/mol. Its IUPAC name is 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid
PubChem CID91572691
Molecular FormulaC13H14ClNO6S
Molecular Weight347.78 g/mol
Exact Mass347.02
IUPAC Name2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid
SMILESCOC1(C)C=C(c2c(S(C)(=O)=O)ccc(C(=O)O)c2Cl)NO1
InChIInChI=1S/C13H14ClNO6S/c1-13(20-2)6-8(15-21-13)10-9(22(3,18)19)5-4-7(11(10)14)12(16)17/h4-6,15H,1-3H3,(H,16,17)
InChIKeyQLKBVFXENPTINP-UHFFFAOYSA-N
XLogP1.68
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid (CID 91572691) is 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid is COC1(C)C=C(c2c(S(C)(=O)=O)ccc(C(=O)O)c2Cl)NO1.
What is the InChIKey of 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid?
The InChIKey is QLKBVFXENPTINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO6S/c1-13(20-2)6-8(15-21-13)10-9(22(3,18)19)5-4-7(11(10)14)12(16)17/h4-6,15H,1-3H3,(H,16,17).
What are the key properties of 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid?
2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid has a molecular weight of 347.78 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(5-methoxy-5-methyl-2H-1,2-oxazol-3-yl)-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 91572691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).