sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate

C8H8FNaO4S — CID 103574292

IUPACsodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate
SMILESCc1cc(F)ccc1C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H9FO4S.Na/c1-5-4-6(9)2-3-7(5)8(10)14(11,12)13;/h2-4,8,10H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyUNDMHJSZRYEAIG-UHFFFAOYSA-M
MW242.20 g/mol
LogP-2.33
Rot. Bonds2

About sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate

sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate (PubChem CID 103574292) has the molecular formula C8H8FNaO4S and a molecular weight of 242.20 g/mol. Its IUPAC name is sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate.

Molecular Properties

Compound Namesodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate
PubChem CID103574292
Molecular FormulaC8H8FNaO4S
Molecular Weight242.20 g/mol
Exact Mass242.00
IUPAC Namesodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate
SMILESCc1cc(F)ccc1C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H9FO4S.Na/c1-5-4-6(9)2-3-7(5)8(10)14(11,12)13;/h2-4,8,10H,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyUNDMHJSZRYEAIG-UHFFFAOYSA-M
XLogP-2.33
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 5-2.33
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 (2,4-difluorophenyl)-hydroxymethanesulfonate
CID 103574270
bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
sodium (2,5-dimethylphenyl)-hydroxymethanesulfonate
CID 103574544
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-N-methylbenzenesulfonamide
CID 109411515
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
1-(dimethoxymethyl)-4-fluoro-2-methylbenzene
CID 135381934
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457195
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanol
CID 62791480
ethane;1-(4-fluoro-2-methylphenyl)prop-2-en-1-ol
CID 176716116
1-(4-fluoro-2-methylphenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfonyl]ethanol
CID 110005774

Frequently Asked Questions

What is the IUPAC name of sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate?
The IUPAC name of sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate (CID 103574292) is sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate.
What is the SMILES notation for sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate?
The canonical SMILES for sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate is Cc1cc(F)ccc1C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate?
The InChIKey is UNDMHJSZRYEAIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9FO4S.Na/c1-5-4-6(9)2-3-7(5)8(10)14(11,12)13;/h2-4,8,10H,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate?
sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate has a molecular weight of 242.20 g/mol, XLogP of -2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-fluoro-2-methylphenyl)-hydroxymethanesulfonate is sourced from PubChem (CID 103574292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).