2-benzoyloxyethanesulfinate

C9H9O4S- — CID 57142573

IUPAC2-benzoyloxyethanesulfinate
SMILESO=C(OCCS(=O)[O-])c1ccccc1
InChIInChI=1S/C9H10O4S/c10-9(13-6-7-14(11)12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)/p-1
InChIKeyGFISJEANEZXZRM-UHFFFAOYSA-M
MW213.23 g/mol
LogP0.72
Rot. Bonds4

About 2-benzoyloxyethanesulfinate

2-benzoyloxyethanesulfinate (PubChem CID 57142573) has the molecular formula C9H9O4S- and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-benzoyloxyethanesulfinate.

Molecular Properties

Compound Name2-benzoyloxyethanesulfinate
PubChem CID57142573
Molecular FormulaC9H9O4S-
Molecular Weight213.23 g/mol
Exact Mass213.02
IUPAC Name2-benzoyloxyethanesulfinate
SMILESO=C(OCCS(=O)[O-])c1ccccc1
InChIInChI=1S/C9H10O4S/c10-9(13-6-7-14(11)12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)/p-1
InChIKeyGFISJEANEZXZRM-UHFFFAOYSA-M
XLogP0.72
TPSA66.43 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 ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
2-(3-oxobutylsulfinyl)ethyl benzoate
CID 126605308
2-(aminomethoxy)ethyl benzoate
CID 89228347
3-benzoyloxypropanoic acid
CID 21263483
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
azane;2-methoxyethyl benzoate
CID 174560204
3-oxobutyl benzoate
CID 10899468
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
(111C)butyl benzoate
CID 11994383
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethanesulfinate?
The IUPAC name of 2-benzoyloxyethanesulfinate (CID 57142573) is 2-benzoyloxyethanesulfinate.
What is the SMILES notation for 2-benzoyloxyethanesulfinate?
The canonical SMILES for 2-benzoyloxyethanesulfinate is O=C(OCCS(=O)[O-])c1ccccc1.
What is the InChIKey of 2-benzoyloxyethanesulfinate?
The InChIKey is GFISJEANEZXZRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O4S/c10-9(13-6-7-14(11)12)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)/p-1.
What are the key properties of 2-benzoyloxyethanesulfinate?
2-benzoyloxyethanesulfinate has a molecular weight of 213.23 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethanesulfinate is sourced from PubChem (CID 57142573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).