2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid

C11H14O5S — CID 46705823

IUPAC2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
SMILESCCOc1ccc(CS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-2-16-10-5-3-9(4-6-10)7-17(14,15)8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
InChIKeyOLSIXEMDIDSRLA-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.08
Rot. Bonds6

About 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid

2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid (PubChem CID 46705823) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
PubChem CID46705823
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
SMILESCCOc1ccc(CS(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C11H14O5S/c1-2-16-10-5-3-9(4-6-10)7-17(14,15)8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)
InChIKeyOLSIXEMDIDSRLA-UHFFFAOYSA-N
XLogP1.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid
CID 82337205
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
4-ethoxybenzenesulfonic acid
CID 7013020
2-[4-(ethylsulfonylmethyl)phenyl]acetic acid
CID 105345558
(4-ethoxyphenyl)sulfonylformamide
CID 117038031
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate
CID 67511513
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 1266545
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid (CID 46705823) is 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid is CCOc1ccc(CS(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid?
The InChIKey is OLSIXEMDIDSRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-2-16-10-5-3-9(4-6-10)7-17(14,15)8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13).
What are the key properties of 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid?
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid has a molecular weight of 258.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 46705823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).