sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate

C10H10F3NaO2S — CID 165450489

IUPACsodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate
SMILESO=S([O-])CCCc1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C10H11F3O2S.Na/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-16(14)15;/h3-6H,1-2,7H2,(H,14,15);/q;+1/p-1
InChIKeyXHBZGSMOXYLJIO-UHFFFAOYSA-M
MW274.24 g/mol
LogP-0.48
Rot. Bonds4

About sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate

sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate (PubChem CID 165450489) has the molecular formula C10H10F3NaO2S and a molecular weight of 274.24 g/mol. Its IUPAC name is sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate
PubChem CID165450489
Molecular FormulaC10H10F3NaO2S
Molecular Weight274.24 g/mol
Exact Mass274.03
IUPAC Namesodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate
SMILESO=S([O-])CCCc1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C10H11F3O2S.Na/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-16(14)15;/h3-6H,1-2,7H2,(H,14,15);/q;+1/p-1
InChIKeyXHBZGSMOXYLJIO-UHFFFAOYSA-M
XLogP-0.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)phenyl]ethanesulfinate
CID 57451399
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950
5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanal
CID 143082498
2-methyl-5-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 46209743
1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
trihydroxy-[6-[4-(trifluoromethyl)phenyl]hexyl]silane
CID 90170967
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate?
The IUPAC name of sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate (CID 165450489) is sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate.
What is the SMILES notation for sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate?
The canonical SMILES for sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate is O=S([O-])CCCc1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate?
The InChIKey is XHBZGSMOXYLJIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11F3O2S.Na/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-16(14)15;/h3-6H,1-2,7H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate?
sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate has a molecular weight of 274.24 g/mol, XLogP of -0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate is sourced from PubChem (CID 165450489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).