2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid

C12H16O6S — CID 165041116

IUPAC2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid
SMILESO=S(=O)(O)CCOCc1cccc(OCC2CO2)c1
InChIInChI=1S/C12H16O6S/c13-19(14,15)5-4-16-7-10-2-1-3-11(6-10)17-8-12-9-18-12/h1-3,6,12H,4-5,7-9H2,(H,13,14,15)
InChIKeyBVCYQOZCGXKIGP-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.87
Rot. Bonds8

About 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid

2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid (PubChem CID 165041116) has the molecular formula C12H16O6S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid
PubChem CID165041116
Molecular FormulaC12H16O6S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid
SMILESO=S(=O)(O)CCOCc1cccc(OCC2CO2)c1
InChIInChI=1S/C12H16O6S/c13-19(14,15)5-4-16-7-10-2-1-3-11(6-10)17-8-12-9-18-12/h1-3,6,12H,4-5,7-9H2,(H,13,14,15)
InChIKeyBVCYQOZCGXKIGP-UHFFFAOYSA-N
XLogP0.87
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[4-[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane;bis(2-[[3-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane);2-[[4-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 158459779
[3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate
CID 163682997
2-[[6-[2-[3-[2-[6-(oxiran-2-ylmethoxy)naphthalen-2-yl]oxyethyl]phenyl]ethoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 87877907
2-[[2,5-bis[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 54565634
2-[[3-(oxiran-2-ylmethoxy)phenyl]methyl]pyridine
CID 12919852
2-[[3-[(E)-2-[3-(oxiran-2-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]oxirane
CID 155004813
3-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)benzenesulfonamide
CID 164777418
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)phenoxy]ethanesulfonate
CID 164777735
2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 155228870
2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
2-[[4-[[3-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134221521

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid?
The IUPAC name of 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid (CID 165041116) is 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid?
The canonical SMILES for 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid is O=S(=O)(O)CCOCc1cccc(OCC2CO2)c1.
What is the InChIKey of 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid?
The InChIKey is BVCYQOZCGXKIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6S/c13-19(14,15)5-4-16-7-10-2-1-3-11(6-10)17-8-12-9-18-12/h1-3,6,12H,4-5,7-9H2,(H,13,14,15).
What are the key properties of 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid?
2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid has a molecular weight of 288.32 g/mol, XLogP of 0.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid is sourced from PubChem (CID 165041116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).