2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid

C16H16O5S — CID 21463749

IUPAC2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
SMILESCCc1cc(Oc2ccccc2)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C16H16O5S/c1-3-11-9-14(21-12-7-5-4-6-8-12)15(22(2,19)20)10-13(11)16(17)18/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyRDMAKFXKRCPPHU-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.14
Rot. Bonds5

About 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid

2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid (PubChem CID 21463749) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid.

Molecular Properties

Compound Name2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
PubChem CID21463749
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
SMILESCCc1cc(Oc2ccccc2)c(S(C)(=O)=O)cc1C(=O)O
InChIInChI=1S/C16H16O5S/c1-3-11-9-14(21-12-7-5-4-6-8-12)15(22(2,19)20)10-13(11)16(17)18/h4-10H,3H2,1-2H3,(H,17,18)
InChIKeyRDMAKFXKRCPPHU-UHFFFAOYSA-N
XLogP3.14
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-4-(3-methylphenoxy)-5-methylsulfonylbenzoic acid
CID 21463738
N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
CID 21463728
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
CID 10642392
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
CID 21463773
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750
4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 21463743
2-[(2-methoxyphenyl)methylamino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 21487306
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid?
The IUPAC name of 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid (CID 21463749) is 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid.
What is the SMILES notation for 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid?
The canonical SMILES for 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid is CCc1cc(Oc2ccccc2)c(S(C)(=O)=O)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid?
The InChIKey is RDMAKFXKRCPPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-3-11-9-14(21-12-7-5-4-6-8-12)15(22(2,19)20)10-13(11)16(17)18/h4-10H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid?
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid has a molecular weight of 320.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid is sourced from PubChem (CID 21463749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).