disodium;2-(3-sulfinatophenyl)acetate

C8H6Na2O4S — CID 165453725

IUPACdisodium;2-(3-sulfinatophenyl)acetate
SMILESO=C([O-])Cc1cccc(S(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C8H8O4S.2Na/c9-8(10)5-6-2-1-3-7(4-6)13(11)12;;/h1-4H,5H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyLVLGATKSPRSBPL-UHFFFAOYSA-L
MW244.18 g/mol
LogP-6.78
Rot. Bonds3

About disodium;2-(3-sulfinatophenyl)acetate

disodium;2-(3-sulfinatophenyl)acetate (PubChem CID 165453725) has the molecular formula C8H6Na2O4S and a molecular weight of 244.18 g/mol. Its IUPAC name is disodium;2-(3-sulfinatophenyl)acetate.

Molecular Properties

Compound Namedisodium;2-(3-sulfinatophenyl)acetate
PubChem CID165453725
Molecular FormulaC8H6Na2O4S
Molecular Weight244.18 g/mol
Exact Mass243.98
IUPAC Namedisodium;2-(3-sulfinatophenyl)acetate
SMILESO=C([O-])Cc1cccc(S(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C8H8O4S.2Na/c9-8(10)5-6-2-1-3-7(4-6)13(11)12;;/h1-4H,5H2,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyLVLGATKSPRSBPL-UHFFFAOYSA-L
XLogP-6.78
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-6.78
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-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate
CID 174399286
3-(2-bromoethyl)benzenesulfinate
CID 174843762
2-(3-bromophenyl)acetate
CID 3608673
sodium 2-(3-nitrophenyl)acetate
CID 20571503
azanium 2-(3-methylphenyl)acetate
CID 141323779
3-carboxybenzenesulfinate;tungsten
CID 58105249
3-carbamoylbenzenesulfinate
CID 90016444
2-[3-[3,5-bis(carboxylatomethyl)benzoyl]phenyl]acetate
CID 140965650
2-[3-(3-chlorophenyl)phenyl]acetate
CID 7022503
lithium 2-phenylacetate
CID 19205773
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915

Frequently Asked Questions

What is the IUPAC name of disodium;2-(3-sulfinatophenyl)acetate?
The IUPAC name of disodium;2-(3-sulfinatophenyl)acetate (CID 165453725) is disodium;2-(3-sulfinatophenyl)acetate.
What is the SMILES notation for disodium;2-(3-sulfinatophenyl)acetate?
The canonical SMILES for disodium;2-(3-sulfinatophenyl)acetate is O=C([O-])Cc1cccc(S(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;2-(3-sulfinatophenyl)acetate?
The InChIKey is LVLGATKSPRSBPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O4S.2Na/c9-8(10)5-6-2-1-3-7(4-6)13(11)12;;/h1-4H,5H2,(H,9,10)(H,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;2-(3-sulfinatophenyl)acetate?
disodium;2-(3-sulfinatophenyl)acetate has a molecular weight of 244.18 g/mol, XLogP of -6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(3-sulfinatophenyl)acetate is sourced from PubChem (CID 165453725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).