3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid

C12H16O7S — CID 88818077

IUPAC3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid
SMILESO=C(OCCO)c1cccc(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C12H16O7S/c13-5-7-19-12(14)10-3-1-4-11(9-10)18-6-2-8-20(15,16)17/h1,3-4,9,13H,2,5-8H2,(H,15,16,17)
InChIKeyBFCYXTRNUJITFC-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.49
Rot. Bonds8

About 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid

3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid (PubChem CID 88818077) has the molecular formula C12H16O7S and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid
PubChem CID88818077
Molecular FormulaC12H16O7S
Molecular Weight304.32 g/mol
Exact Mass304.06
IUPAC Name3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid
SMILESO=C(OCCO)c1cccc(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C12H16O7S/c13-5-7-19-12(14)10-3-1-4-11(9-10)18-6-2-8-20(15,16)17/h1,3-4,9,13H,2,5-8H2,(H,15,16,17)
InChIKeyBFCYXTRNUJITFC-UHFFFAOYSA-N
XLogP0.49
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-hydroxyethyl 3-(2-hydroxyethylperoxy)benzoate
CID 142637491
2-[3-(3-sulfopropoxy)phenoxy]acetic acid
CID 57249384
CID 174119631
CID 174119631
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 159497197
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395
3-[3-(3-hydroxypropylsulfanyl)propoxy]benzoic acid
CID 66127273
2-(3-ethylphenoxy)ethyl 3-hydroxybenzoate
CID 55318473
2-(diethylamino)ethyl 3-propoxybenzoate
CID 175666282

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid (CID 88818077) is 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid is O=C(OCCO)c1cccc(OCCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid?
The InChIKey is BFCYXTRNUJITFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7S/c13-5-7-19-12(14)10-3-1-4-11(9-10)18-6-2-8-20(15,16)17/h1,3-4,9,13H,2,5-8H2,(H,15,16,17).
What are the key properties of 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid?
3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid has a molecular weight of 304.32 g/mol, XLogP of 0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethoxycarbonyl)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88818077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).