2-[3-(3-sulfopropoxy)phenoxy]acetic acid

C11H14O7S — CID 57249384

IUPAC2-[3-(3-sulfopropoxy)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C11H14O7S/c12-11(13)8-18-10-4-1-3-9(7-10)17-5-2-6-19(14,15)16/h1,3-4,7H,2,5-6,8H2,(H,12,13)(H,14,15,16)
InChIKeyNMCUPMWTQQOOLA-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.81
Rot. Bonds8

About 2-[3-(3-sulfopropoxy)phenoxy]acetic acid

2-[3-(3-sulfopropoxy)phenoxy]acetic acid (PubChem CID 57249384) has the molecular formula C11H14O7S and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[3-(3-sulfopropoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(3-sulfopropoxy)phenoxy]acetic acid
PubChem CID57249384
Molecular FormulaC11H14O7S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Name2-[3-(3-sulfopropoxy)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C11H14O7S/c12-11(13)8-18-10-4-1-3-9(7-10)17-5-2-6-19(14,15)16/h1,3-4,7H,2,5-6,8H2,(H,12,13)(H,14,15,16)
InChIKeyNMCUPMWTQQOOLA-UHFFFAOYSA-N
XLogP0.81
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-sulfopropoxy)phenoxy]acetic acid?
The IUPAC name of 2-[3-(3-sulfopropoxy)phenoxy]acetic acid (CID 57249384) is 2-[3-(3-sulfopropoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(3-sulfopropoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(3-sulfopropoxy)phenoxy]acetic acid is O=C(O)COc1cccc(OCCCS(=O)(=O)O)c1.
What is the InChIKey of 2-[3-(3-sulfopropoxy)phenoxy]acetic acid?
The InChIKey is NMCUPMWTQQOOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7S/c12-11(13)8-18-10-4-1-3-9(7-10)17-5-2-6-19(14,15)16/h1,3-4,7H,2,5-6,8H2,(H,12,13)(H,14,15,16).
What are the key properties of 2-[3-(3-sulfopropoxy)phenoxy]acetic acid?
2-[3-(3-sulfopropoxy)phenoxy]acetic acid has a molecular weight of 290.29 g/mol, XLogP of 0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-sulfopropoxy)phenoxy]acetic acid is sourced from PubChem (CID 57249384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).