sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate

C10H10F3NaO4S — CID 134860445

IUPACsodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate
SMILESO=S(=O)([O-])C(O)CCc1cccc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C10H11F3O4S.Na/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)18(15,16)17;/h1-3,6,9,14H,4-5H2,(H,15,16,17);/q;+1/p-1
InChIKeyMUKKEJYKCOFGMF-UHFFFAOYSA-M
MW306.24 g/mol
LogP-1.49
Rot. Bonds4

About sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate

sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate (PubChem CID 134860445) has the molecular formula C10H10F3NaO4S and a molecular weight of 306.24 g/mol. Its IUPAC name is sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate
PubChem CID134860445
Molecular FormulaC10H10F3NaO4S
Molecular Weight306.24 g/mol
Exact Mass306.01
IUPAC Namesodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate
SMILESO=S(=O)([O-])C(O)CCc1cccc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C10H11F3O4S.Na/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)18(15,16)17;/h1-3,6,9,14H,4-5H2,(H,15,16,17);/q;+1/p-1
InChIKeyMUKKEJYKCOFGMF-UHFFFAOYSA-M
XLogP-1.49
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 5-1.49
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

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CID 64665255
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CID 177308905
2-[3-(trifluoromethyl)phenyl]ethanesulfonamide
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2-methyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
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tripotassium;tris((E)-6-methyl-1-phosphono-8-[3-(trifluoromethyl)phenyl]oct-5-ene-1-sulfonate)
CID 139646045
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
1-(3-methyl-1,2-oxazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 141295985
N-[2-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 5156375
3-(aminomethyl)-5-[3-(trifluoromethyl)phenyl]pentan-1-ol;hydrochloride
CID 174355775
3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione
CID 66765026

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate (CID 134860445) is sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate is O=S(=O)([O-])C(O)CCc1cccc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate?
The InChIKey is MUKKEJYKCOFGMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11F3O4S.Na/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)18(15,16)17;/h1-3,6,9,14H,4-5H2,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate?
sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate has a molecular weight of 306.24 g/mol, XLogP of -1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate is sourced from PubChem (CID 134860445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).