2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid

C17H18O5S — CID 21463738

IUPAC2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid
SMILESCCc1cc(Oc2cccc(C)c2)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C17H18O5S/c1-4-12-9-15(22-13-7-5-6-11(2)8-13)16(23(3,20)21)10-14(12)17(18)19/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyDTIWWRAQPJOMQO-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.45
Rot. Bonds5

About 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid

2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid (PubChem CID 21463738) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid
PubChem CID21463738
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid
SMILESCCc1cc(Oc2cccc(C)c2)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C17H18O5S/c1-4-12-9-15(22-13-7-5-6-11(2)8-13)16(23(3,20)21)10-14(12)17(18)19/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyDTIWWRAQPJOMQO-UHFFFAOYSA-N
XLogP3.45
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
2-(3-ethylphenoxy)-4-methylbenzoic acid
CID 63513493
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
CID 10642392
4-bromo-2-(3-methylphenoxy)benzoic acid
CID 43364853
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
4-fluoro-2-(3-methylphenoxy)benzoic acid
CID 22408591
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
CID 21463773
2-ethyl-4-methylbenzoic acid
CID 19886963
N-ethyl-4-methyl-2-(3-methylphenoxy)benzenesulfonamide
CID 10804527
2-(3-ethoxyphenoxy)-4-methylbenzoic acid
CID 62702429
5-methyl-2-(2-methylsulfonylphenoxy)benzoic acid
CID 61396262
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid (CID 21463738) is 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid is CCc1cc(Oc2cccc(C)c2)c(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid?
The InChIKey is DTIWWRAQPJOMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-4-12-9-15(22-13-7-5-6-11(2)8-13)16(23(3,20)21)10-14(12)17(18)19/h5-10H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid?
2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid has a molecular weight of 334.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 21463738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).