4-(oxiran-2-ylmethoxy)benzenesulfinate

C9H9O4S- — CID 167077940

IUPAC4-(oxiran-2-ylmethoxy)benzenesulfinate
SMILESO=S([O-])c1ccc(OCC2CO2)cc1
InChIInChI=1S/C9H10O4S/c10-14(11)9-3-1-7(2-4-9)12-5-8-6-13-8/h1-4,8H,5-6H2,(H,10,11)/p-1
InChIKeyVXQVWUXKVKIWHD-UHFFFAOYSA-M
MW213.23 g/mol
LogP0.70
Rot. Bonds4

About 4-(oxiran-2-ylmethoxy)benzenesulfinate

4-(oxiran-2-ylmethoxy)benzenesulfinate (PubChem CID 167077940) has the molecular formula C9H9O4S- and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethoxy)benzenesulfinate.

Molecular Properties

Compound Name4-(oxiran-2-ylmethoxy)benzenesulfinate
PubChem CID167077940
Molecular FormulaC9H9O4S-
Molecular Weight213.23 g/mol
Exact Mass213.02
IUPAC Name4-(oxiran-2-ylmethoxy)benzenesulfinate
SMILESO=S([O-])c1ccc(OCC2CO2)cc1
InChIInChI=1S/C9H10O4S/c10-14(11)9-3-1-7(2-4-9)12-5-8-6-13-8/h1-4,8H,5-6H2,(H,10,11)/p-1
InChIKeyVXQVWUXKVKIWHD-UHFFFAOYSA-M
XLogP0.70
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
CID 59015330
CID 59015330
1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 88596302
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
dipotassium;bis(4-(oxiran-2-ylmethoxy)benzonitrile);carbonate
CID 173226911
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethoxy)benzenesulfinate?
The IUPAC name of 4-(oxiran-2-ylmethoxy)benzenesulfinate (CID 167077940) is 4-(oxiran-2-ylmethoxy)benzenesulfinate.
What is the SMILES notation for 4-(oxiran-2-ylmethoxy)benzenesulfinate?
The canonical SMILES for 4-(oxiran-2-ylmethoxy)benzenesulfinate is O=S([O-])c1ccc(OCC2CO2)cc1.
What is the InChIKey of 4-(oxiran-2-ylmethoxy)benzenesulfinate?
The InChIKey is VXQVWUXKVKIWHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O4S/c10-14(11)9-3-1-7(2-4-9)12-5-8-6-13-8/h1-4,8H,5-6H2,(H,10,11)/p-1.
What are the key properties of 4-(oxiran-2-ylmethoxy)benzenesulfinate?
4-(oxiran-2-ylmethoxy)benzenesulfinate has a molecular weight of 213.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethoxy)benzenesulfinate is sourced from PubChem (CID 167077940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).