sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate

C17H12F3N2NaO2S — CID 70297444

IUPACsodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C17H13F3N2O2S.Na/c1-11-3-2-4-13(9-11)22-15(10-16(21-22)17(18,19)20)12-5-7-14(8-6-12)25(23)24;/h2-10H,1H3,(H,23,24);/q;+1/p-1
InChIKeyOUNQETXHHBLLNW-UHFFFAOYSA-M
MW388.35 g/mol
LogP1.11
Rot. Bonds3

About sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate

sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate (PubChem CID 70297444) has the molecular formula C17H12F3N2NaO2S and a molecular weight of 388.35 g/mol. Its IUPAC name is sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate.

Molecular Properties

Compound Namesodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate
PubChem CID70297444
Molecular FormulaC17H12F3N2NaO2S
Molecular Weight388.35 g/mol
Exact Mass388.05
IUPAC Namesodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C17H13F3N2O2S.Na/c1-11-3-2-4-13(9-11)22-15(10-16(21-22)17(18,19)20)12-5-7-14(8-6-12)25(23)24;/h2-10H,1H3,(H,23,24);/q;+1/p-1
InChIKeyOUNQETXHHBLLNW-UHFFFAOYSA-M
XLogP1.11
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate?
The IUPAC name of sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate (CID 70297444) is sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate.
What is the SMILES notation for sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate?
The canonical SMILES for sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate is Cc1cccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(=O)[O-])cc2)c1.[Na+].
What is the InChIKey of sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate?
The InChIKey is OUNQETXHHBLLNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13F3N2O2S.Na/c1-11-3-2-4-13(9-11)22-15(10-16(21-22)17(18,19)20)12-5-7-14(8-6-12)25(23)24;/h2-10H,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate?
sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate has a molecular weight of 388.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfinate is sourced from PubChem (CID 70297444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).