sodium 5-fluoro-2,4-dimethoxybenzenesulfinate

C8H8FNaO4S — CID 165453935

IUPACsodium 5-fluoro-2,4-dimethoxybenzenesulfinate
SMILESCOc1cc(OC)c(S(=O)[O-])cc1F.[Na+]
InChIInChI=1S/C8H9FO4S.Na/c1-12-6-4-7(13-2)8(14(10)11)3-5(6)9;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyXMBAEJLNEBTPLN-UHFFFAOYSA-M
MW242.20 g/mol
LogP-1.92
Rot. Bonds3

About sodium 5-fluoro-2,4-dimethoxybenzenesulfinate

sodium 5-fluoro-2,4-dimethoxybenzenesulfinate (PubChem CID 165453935) has the molecular formula C8H8FNaO4S and a molecular weight of 242.20 g/mol. Its IUPAC name is sodium 5-fluoro-2,4-dimethoxybenzenesulfinate.

Molecular Properties

Compound Namesodium 5-fluoro-2,4-dimethoxybenzenesulfinate
PubChem CID165453935
Molecular FormulaC8H8FNaO4S
Molecular Weight242.20 g/mol
Exact Mass242.00
IUPAC Namesodium 5-fluoro-2,4-dimethoxybenzenesulfinate
SMILESCOc1cc(OC)c(S(=O)[O-])cc1F.[Na+]
InChIInChI=1S/C8H9FO4S.Na/c1-12-6-4-7(13-2)8(14(10)11)3-5(6)9;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyXMBAEJLNEBTPLN-UHFFFAOYSA-M
XLogP-1.92
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 5-1.92
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

sodium 5-chloro-2,4-dimethoxybenzenesulfinate
CID 165456063
sodium 5-chloro-2-methoxybenzenesulfinate
CID 163359752
3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate
CID 175223208
sodium 5-bromo-2-methoxybenzenesulfinate
CID 67162120
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
2-methoxy-5-methylbenzenesulfinate
CID 20648094
2-methoxy-4-nitrobenzenesulfinate
CID 67331652
potassium 2-methoxybenzenesulfinate
CID 70117508
sodium 5-fluoro-2-(2-methoxyethoxy)benzenesulfinate
CID 165454527
5-carbamoyl-2-methoxybenzenesulfinate
CID 91195005
(5-fluoro-2,4-dimethoxyphenyl)boronic acid
CID 164893901
1,5-difluoro-2-methoxy-4-propan-2-yloxybenzene
CID 164894496

Frequently Asked Questions

What is the IUPAC name of sodium 5-fluoro-2,4-dimethoxybenzenesulfinate?
The IUPAC name of sodium 5-fluoro-2,4-dimethoxybenzenesulfinate (CID 165453935) is sodium 5-fluoro-2,4-dimethoxybenzenesulfinate.
What is the SMILES notation for sodium 5-fluoro-2,4-dimethoxybenzenesulfinate?
The canonical SMILES for sodium 5-fluoro-2,4-dimethoxybenzenesulfinate is COc1cc(OC)c(S(=O)[O-])cc1F.[Na+].
What is the InChIKey of sodium 5-fluoro-2,4-dimethoxybenzenesulfinate?
The InChIKey is XMBAEJLNEBTPLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9FO4S.Na/c1-12-6-4-7(13-2)8(14(10)11)3-5(6)9;/h3-4H,1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 5-fluoro-2,4-dimethoxybenzenesulfinate?
sodium 5-fluoro-2,4-dimethoxybenzenesulfinate has a molecular weight of 242.20 g/mol, XLogP of -1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-fluoro-2,4-dimethoxybenzenesulfinate is sourced from PubChem (CID 165453935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).