sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate

C13H8F3NaO3S — CID 46741398

IUPACsodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2cccc(C(F)(F)F)c2)cc1.[Na+]
InChIInChI=1S/C13H9F3O3S.Na/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(7-5-9)20(17,18)19;/h1-8H,(H,17,18,19);/q;+1/p-1
InChIKeyOLJJCODEJMDIOV-UHFFFAOYSA-M
MW324.26 g/mol
LogP0.28
Rot. Bonds2

About sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate

sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate (PubChem CID 46741398) has the molecular formula C13H8F3NaO3S and a molecular weight of 324.26 g/mol. Its IUPAC name is sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate
PubChem CID46741398
Molecular FormulaC13H8F3NaO3S
Molecular Weight324.26 g/mol
Exact Mass324.00
IUPAC Namesodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2cccc(C(F)(F)F)c2)cc1.[Na+]
InChIInChI=1S/C13H9F3O3S.Na/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(7-5-9)20(17,18)19;/h1-8H,(H,17,18,19);/q;+1/p-1
InChIKeyOLJJCODEJMDIOV-UHFFFAOYSA-M
XLogP0.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 131866586
CID 131866586
sodium 4-(3-methylphenyl)benzenesulfonate
CID 46741396
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
trihydroxy-[4-[3-(trifluoromethyl)phenyl]phenyl]silane
CID 90174149
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
2-chloro-5-[3-(trifluoromethyl)phenyl]aniline
CID 62909928
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 10683160

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate?
The IUPAC name of sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate (CID 46741398) is sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(-c2cccc(C(F)(F)F)c2)cc1.[Na+].
What is the InChIKey of sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate?
The InChIKey is OLJJCODEJMDIOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F3O3S.Na/c14-13(15,16)11-3-1-2-10(8-11)9-4-6-12(7-5-9)20(17,18)19;/h1-8H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate?
sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate has a molecular weight of 324.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate is sourced from PubChem (CID 46741398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).