sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride

C13H11F2NaO3S — CID 173164655

IUPACsodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride
SMILESO=S(O)c1ccc(COc2ccc(F)cc2F)cc1.[H-].[Na+]
InChIInChI=1S/C13H10F2O3S.Na.H/c14-10-3-6-13(12(15)7-10)18-8-9-1-4-11(5-2-9)19(16)17;;/h1-7H,8H2,(H,16,17);;/q;+1;-1
InChIKeyZJBHLUODXWJWBN-UHFFFAOYSA-N
MW308.28 g/mol
LogP0.24
Rot. Bonds4

About sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride

sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride (PubChem CID 173164655) has the molecular formula C13H11F2NaO3S and a molecular weight of 308.28 g/mol. Its IUPAC name is sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride.

Molecular Properties

Compound Namesodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride
PubChem CID173164655
Molecular FormulaC13H11F2NaO3S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Namesodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride
SMILESO=S(O)c1ccc(COc2ccc(F)cc2F)cc1.[H-].[Na+]
InChIInChI=1S/C13H10F2O3S.Na.H/c14-10-3-6-13(12(15)7-10)18-8-9-1-4-11(5-2-9)19(16)17;;/h1-7H,8H2,(H,16,17);;/q;+1;-1
InChIKeyZJBHLUODXWJWBN-UHFFFAOYSA-N
XLogP0.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 105344812
N-[[4-[(2,4-difluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62450377
magnesium;2,4-difluoro-1-(phenylmethoxy)benzene;bromide
CID 91656518
1-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]ethanone
CID 112689439
4-(bromomethyl)-2-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 107691588
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
CID 112646416
1-[3-fluoro-4-[(4-hydroxyphenyl)methoxy]phenyl]ethanone
CID 113389556
1-[(3-bromophenyl)methoxy]-2,4-difluorobenzene
CID 60731007
4-[(2,4-difluorophenoxy)methyl]pyridin-2-amine
CID 62464402
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 107908427
2-chloro-4-[(2,4-difluorophenoxy)methyl]pyridine
CID 62045301

Frequently Asked Questions

What is the IUPAC name of sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride?
The IUPAC name of sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride (CID 173164655) is sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride.
What is the SMILES notation for sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride?
The canonical SMILES for sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride is O=S(O)c1ccc(COc2ccc(F)cc2F)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride?
The InChIKey is ZJBHLUODXWJWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O3S.Na.H/c14-10-3-6-13(12(15)7-10)18-8-9-1-4-11(5-2-9)19(16)17;;/h1-7H,8H2,(H,16,17);;/q;+1;-1.
What are the key properties of sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride?
sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride has a molecular weight of 308.28 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(2,4-difluorophenoxy)methyl]benzenesulfinic acid;hydride is sourced from PubChem (CID 173164655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).