sodium 3-ethoxybenzenesulfinate

C8H9NaO3S — CID 130538056

IUPACsodium 3-ethoxybenzenesulfinate
SMILESCCOc1cccc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H10O3S.Na/c1-2-11-7-4-3-5-8(6-7)12(9)10;/h3-6H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyWAWGBRYODXOFRT-UHFFFAOYSA-M
MW208.21 g/mol
LogP-1.67
Rot. Bonds3

About sodium 3-ethoxybenzenesulfinate

sodium 3-ethoxybenzenesulfinate (PubChem CID 130538056) has the molecular formula C8H9NaO3S and a molecular weight of 208.21 g/mol. Its IUPAC name is sodium 3-ethoxybenzenesulfinate.

Molecular Properties

Compound Namesodium 3-ethoxybenzenesulfinate
PubChem CID130538056
Molecular FormulaC8H9NaO3S
Molecular Weight208.21 g/mol
Exact Mass208.02
IUPAC Namesodium 3-ethoxybenzenesulfinate
SMILESCCOc1cccc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H10O3S.Na/c1-2-11-7-4-3-5-8(6-7)12(9)10;/h3-6H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyWAWGBRYODXOFRT-UHFFFAOYSA-M
XLogP-1.67
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
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disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
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3-ethoxy-N,N-bis(3-ethoxyphenyl)aniline
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1-bromo-3-ethoxybenzene;ethane
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3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
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5-(3-ethoxyphenyl)dibenzothiophen-5-ium
CID 144723527
3-ethoxy-N-propylaniline
CID 54800867
(3-ethoxyphenyl)methanethiol
CID 79885244
ethane;1-ethoxy-3-methylbenzene;methanol
CID 142994688
N-(3-ethoxyphenyl)formamide
CID 57236062
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CID 94424615

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxybenzenesulfinate?
The IUPAC name of sodium 3-ethoxybenzenesulfinate (CID 130538056) is sodium 3-ethoxybenzenesulfinate.
What is the SMILES notation for sodium 3-ethoxybenzenesulfinate?
The canonical SMILES for sodium 3-ethoxybenzenesulfinate is CCOc1cccc(S(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-ethoxybenzenesulfinate?
The InChIKey is WAWGBRYODXOFRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S.Na/c1-2-11-7-4-3-5-8(6-7)12(9)10;/h3-6H,2H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-ethoxybenzenesulfinate?
sodium 3-ethoxybenzenesulfinate has a molecular weight of 208.21 g/mol, XLogP of -1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxybenzenesulfinate is sourced from PubChem (CID 130538056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).