2-ethyl-4-methyl-3-methylsulfonylbenzoic acid

C11H14O4S — CID 125468180

IUPAC2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C)c1S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-4-8-9(11(12)13)6-5-7(2)10(8)16(3,14)15/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyICKSCXPYUURTEC-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.66
Rot. Bonds3

About 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid

2-ethyl-4-methyl-3-methylsulfonylbenzoic acid (PubChem CID 125468180) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
PubChem CID125468180
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-ethyl-4-methyl-3-methylsulfonylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C)c1S(C)(=O)=O
InChIInChI=1S/C11H14O4S/c1-4-8-9(11(12)13)6-5-7(2)10(8)16(3,14)15/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyICKSCXPYUURTEC-UHFFFAOYSA-N
XLogP1.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid?
The IUPAC name of 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid (CID 125468180) is 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid?
The canonical SMILES for 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid is CCc1c(C(=O)O)ccc(C)c1S(C)(=O)=O.
What is the InChIKey of 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid?
The InChIKey is ICKSCXPYUURTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-4-8-9(11(12)13)6-5-7(2)10(8)16(3,14)15/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid?
2-ethyl-4-methyl-3-methylsulfonylbenzoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 125468180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).