2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid

C14H20O5S — CID 18416698

IUPAC2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid
SMILESCCC(CC)COc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C14H20O5S/c1-3-11(4-2)9-19-12-5-7-13(8-6-12)20(17,18)10-14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyRCQFJEZGLCYSJQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.36
Rot. Bonds8

About 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid

2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid (PubChem CID 18416698) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid
PubChem CID18416698
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid
SMILESCCC(CC)COc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C14H20O5S/c1-3-11(4-2)9-19-12-5-7-13(8-6-12)20(17,18)10-14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16)
InChIKeyRCQFJEZGLCYSJQ-UHFFFAOYSA-N
XLogP2.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
4-(2-ethylbutoxy)benzenesulfinate
CID 153445446
(E)-3-[4-(2-ethylbutoxy)phenyl]-3-phenylprop-2-enoic acid
CID 68864480
sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate
CID 42603098
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
1-(bromomethyl)-4-(2-ethylbutoxy)benzene
CID 82929266

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid (CID 18416698) is 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid is CCC(CC)COc1ccc(S(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid?
The InChIKey is RCQFJEZGLCYSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5S/c1-3-11(4-2)9-19-12-5-7-13(8-6-12)20(17,18)10-14(15)16/h5-8,11H,3-4,9-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid?
2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid has a molecular weight of 300.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid is sourced from PubChem (CID 18416698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).