sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate

C9H9NaO5S — CID 165455868

IUPACsodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate
SMILESCOC(=O)COc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H10O5S.Na/c1-13-9(10)6-14-7-2-4-8(5-3-7)15(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyFTIHECBGARMWGD-UHFFFAOYSA-M
MW252.22 g/mol
LogP-2.52
Rot. Bonds4

About sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate

sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate (PubChem CID 165455868) has the molecular formula C9H9NaO5S and a molecular weight of 252.22 g/mol. Its IUPAC name is sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate.

Molecular Properties

Compound Namesodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate
PubChem CID165455868
Molecular FormulaC9H9NaO5S
Molecular Weight252.22 g/mol
Exact Mass252.01
IUPAC Namesodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate
SMILESCOC(=O)COc1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H10O5S.Na/c1-13-9(10)6-14-7-2-4-8(5-3-7)15(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyFTIHECBGARMWGD-UHFFFAOYSA-M
XLogP-2.52
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
(2-methoxy-2-oxoethyl) 2-(4-arsanylphenoxy)acetate
CID 173159456
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
methyl 2-pyridin-4-yloxyacetate
CID 90026078
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-(dimethylsulfamoyl)phenoxy]acetate
CID 47215115
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
[4-[4-(2-methoxy-2-oxoethoxy)phenyl]phenyl]azanium chloride
CID 68860648

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate?
The IUPAC name of sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate (CID 165455868) is sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate.
What is the SMILES notation for sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate?
The canonical SMILES for sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate is COC(=O)COc1ccc(S(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate?
The InChIKey is FTIHECBGARMWGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O5S.Na/c1-13-9(10)6-14-7-2-4-8(5-3-7)15(11)12;/h2-5H,6H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate?
sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate has a molecular weight of 252.22 g/mol, XLogP of -2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-methoxy-2-oxoethoxy)benzenesulfinate is sourced from PubChem (CID 165455868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).