4-[2-(benzenesulfonyl)ethoxy]benzoic acid

C15H14O5S — CID 43532538

IUPAC4-[2-(benzenesulfonyl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O5S/c16-15(17)12-6-8-13(9-7-12)20-10-11-21(18,19)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17)
InChIKeyDQZZSDGHCRKOLZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.24
Rot. Bonds6

About 4-[2-(benzenesulfonyl)ethoxy]benzoic acid

4-[2-(benzenesulfonyl)ethoxy]benzoic acid (PubChem CID 43532538) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethoxy]benzoic acid
PubChem CID43532538
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name4-[2-(benzenesulfonyl)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O5S/c16-15(17)12-6-8-13(9-7-12)20-10-11-21(18,19)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17)
InChIKeyDQZZSDGHCRKOLZ-UHFFFAOYSA-N
XLogP2.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
N-[2-(benzenesulfonyl)ethyl]-4-butoxybenzamide
CID 55735839
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-(2-butoxyethylsulfonyl)benzoic acid
CID 61483292
4-[2-[2-(benzenesulfonamido)phenoxy]ethoxy]benzoic acid
CID 68688333
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid
CID 19004516
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(fluoromethoxy)benzoic acid
CID 21180271
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(benzenesulfonyl)ethoxy]benzoic acid (CID 43532538) is 4-[2-(benzenesulfonyl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethoxy]benzoic acid is O=C(O)c1ccc(OCCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethoxy]benzoic acid?
The InChIKey is DQZZSDGHCRKOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c16-15(17)12-6-8-13(9-7-12)20-10-11-21(18,19)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17).
What are the key properties of 4-[2-(benzenesulfonyl)ethoxy]benzoic acid?
4-[2-(benzenesulfonyl)ethoxy]benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethoxy]benzoic acid is sourced from PubChem (CID 43532538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).