sodium (2,4-difluorophenyl)-hydroxymethanesulfonate

C7H5F2NaO4S — CID 103574270

IUPACsodium (2,4-difluorophenyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccc(F)cc1F.[Na+]
InChIInChI=1S/C7H6F2O4S.Na/c8-4-1-2-5(6(9)3-4)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1
InChIKeyKWJQGRAXGSDTOW-UHFFFAOYSA-M
MW246.17 g/mol
LogP-2.50
Rot. Bonds2

About sodium (2,4-difluorophenyl)-hydroxymethanesulfonate

sodium (2,4-difluorophenyl)-hydroxymethanesulfonate (PubChem CID 103574270) has the molecular formula C7H5F2NaO4S and a molecular weight of 246.17 g/mol. Its IUPAC name is sodium (2,4-difluorophenyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (2,4-difluorophenyl)-hydroxymethanesulfonate
PubChem CID103574270
Molecular FormulaC7H5F2NaO4S
Molecular Weight246.17 g/mol
Exact Mass245.98
IUPAC Namesodium (2,4-difluorophenyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1ccc(F)cc1F.[Na+]
InChIInChI=1S/C7H6F2O4S.Na/c8-4-1-2-5(6(9)3-4)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1
InChIKeyKWJQGRAXGSDTOW-UHFFFAOYSA-M
XLogP-2.50
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate
CID 103574292
(2,4-difluorophenyl)methanediol
CID 91089962
1-(2,4-difluorophenyl)-2,2,3,3,3-pentafluoropropan-1-ol
CID 61086809
(1S)-1-(2,4-difluorophenyl)-1-hydroxypropan-2-one
CID 101087572
sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate
CID 103573975
1-(2,4-difluorophenyl)-4-ethylsulfonylbutan-1-ol
CID 65095993
(2S)-2-(2,4-difluorophenyl)-3-hydroxypropanoic acid
CID 171716727
2,4-difluoro-1-[(2R)-3-methylbutan-2-yl]benzene
CID 121459140
sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate
CID 103574504
3-(2,4-difluorophenyl)-3-hydroxypropanamide
CID 69415011
(2,4-difluorophenyl)-(dimethylamino)methanol
CID 116909567
1-(2,4-difluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005789

Frequently Asked Questions

What is the IUPAC name of sodium (2,4-difluorophenyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (2,4-difluorophenyl)-hydroxymethanesulfonate (CID 103574270) is sodium (2,4-difluorophenyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (2,4-difluorophenyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (2,4-difluorophenyl)-hydroxymethanesulfonate is O=S(=O)([O-])C(O)c1ccc(F)cc1F.[Na+].
What is the InChIKey of sodium (2,4-difluorophenyl)-hydroxymethanesulfonate?
The InChIKey is KWJQGRAXGSDTOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6F2O4S.Na/c8-4-1-2-5(6(9)3-4)7(10)14(11,12)13;/h1-3,7,10H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (2,4-difluorophenyl)-hydroxymethanesulfonate?
sodium (2,4-difluorophenyl)-hydroxymethanesulfonate has a molecular weight of 246.17 g/mol, XLogP of -2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2,4-difluorophenyl)-hydroxymethanesulfonate is sourced from PubChem (CID 103574270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).