CID 131866586

C13H9F3NaO3S — CID 131866586

IUPAC—
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);
InChIKeyMYUAGARBPGEQIP-UHFFFAOYSA-N
MW325.26 g/mol
LogP3.24
Rot. Bonds2

About CID 131866586

CID 131866586 (PubChem CID 131866586) has the molecular formula C13H9F3NaO3S and a molecular weight of 325.26 g/mol.

Molecular Properties

Compound NameCID 131866586
PubChem CID131866586
Molecular FormulaC13H9F3NaO3S
Molecular Weight325.26 g/mol
Exact Mass325.01
IUPAC Name—
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);
InChIKeyMYUAGARBPGEQIP-UHFFFAOYSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
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CID 87086730
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 10683160
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617

Frequently Asked Questions

What is the IUPAC name of CID 131866586?
The IUPAC name of CID 131866586 (CID 131866586) is not available.
What is the SMILES notation for CID 131866586?
The canonical SMILES for CID 131866586 is O=S(=O)(O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.[Na].
What is the InChIKey of CID 131866586?
The InChIKey is MYUAGARBPGEQIP-UHFFFAOYSA-N. 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);.
What are the key properties of CID 131866586?
CID 131866586 has a molecular weight of 325.26 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131866586 is sourced from PubChem (CID 131866586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).