sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate

C7H6FNaO5S — CID 103574504

IUPACsodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1cc(O)cc(F)c1.[Na+]
InChIInChI=1S/C7H7FO5S.Na/c8-5-1-4(2-6(9)3-5)7(10)14(11,12)13;/h1-3,7,9-10H,(H,11,12,13);/q;+1/p-1
InChIKeyGAKZVYKWEFMRPZ-UHFFFAOYSA-M
MW244.18 g/mol
LogP-2.93
Rot. Bonds2

About sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate

sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate (PubChem CID 103574504) has the molecular formula C7H6FNaO5S and a molecular weight of 244.18 g/mol. Its IUPAC name is sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate
PubChem CID103574504
Molecular FormulaC7H6FNaO5S
Molecular Weight244.18 g/mol
Exact Mass243.98
IUPAC Namesodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate
SMILESO=S(=O)([O-])C(O)c1cc(O)cc(F)c1.[Na+]
InChIInChI=1S/C7H7FO5S.Na/c8-5-1-4(2-6(9)3-5)7(10)14(11,12)13;/h1-3,7,9-10H,(H,11,12,13);/q;+1/p-1
InChIKeyGAKZVYKWEFMRPZ-UHFFFAOYSA-M
XLogP-2.93
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 5-2.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (3-chloro-5-fluorophenyl)-hydroxymethanesulfonate
CID 103573975
sodium (2,4-difluorophenyl)-hydroxymethanesulfonate
CID 103574270
3,5-difluorophenol
CID 159284632
sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate
CID 103574292
3-[(1R)-1-amino-2-methylpropyl]-5-fluorophenol
CID 55274065
3-(1-aminopropyl)-5-fluorophenol
CID 55283681
sodium 3-fluoro-5-hydroxybenzenesulfinate
CID 165453665
sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate
CID 103574060
S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821532
N-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829656
1-(3-fluoro-5-methylsulfonylphenyl)ethanol
CID 84683544
sodium hydroxy-(2-hydroxyphenyl)methanesulfonate
CID 23662761

Frequently Asked Questions

What is the IUPAC name of sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate (CID 103574504) is sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate is O=S(=O)([O-])C(O)c1cc(O)cc(F)c1.[Na+].
What is the InChIKey of sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate?
The InChIKey is GAKZVYKWEFMRPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7FO5S.Na/c8-5-1-4(2-6(9)3-5)7(10)14(11,12)13;/h1-3,7,9-10H,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate?
sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate has a molecular weight of 244.18 g/mol, XLogP of -2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-fluoro-5-hydroxyphenyl)-hydroxymethanesulfonate is sourced from PubChem (CID 103574504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).