sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene

C8H3F6NaO2S — CID 171687877

IUPACsodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene
SMILESO=[S-](=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C8H3F6O2S.Na/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)17(15)16;/h1-3H;/q-1;+1
InChIKeyHZVISMXXGIDBCR-UHFFFAOYSA-N
MW300.16 g/mol
LogP0.40
Rot. Bonds1

About sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene

sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene (PubChem CID 171687877) has the molecular formula C8H3F6NaO2S and a molecular weight of 300.16 g/mol. Its IUPAC name is sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Namesodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene
PubChem CID171687877
Molecular FormulaC8H3F6NaO2S
Molecular Weight300.16 g/mol
Exact Mass299.97
IUPAC Namesodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene
SMILESO=[S-](=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C8H3F6O2S.Na/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)17(15)16;/h1-3H;/q-1;+1
InChIKeyHZVISMXXGIDBCR-UHFFFAOYSA-N
XLogP0.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

formyl chloride;1,3,5-tris(trifluoromethyl)benzene
CID 174890856
sodium 3,5-bis(trifluoromethyl)benzenesulfinate
CID 50998719
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
CID 87457276
CID 87457276
CID 10890130
CID 10890130
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
tris[3,5-bis(trifluoromethyl)phenyl]arsane
CID 71356716
lithium [3,5-bis(trifluoromethyl)phenyl]azanide
CID 132500492
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide;methanol
CID 171100231

Frequently Asked Questions

What is the IUPAC name of sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene (CID 171687877) is sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene is O=[S-](=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene?
The InChIKey is HZVISMXXGIDBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F6O2S.Na/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)17(15)16;/h1-3H;/q-1;+1.
What are the key properties of sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene?
sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene has a molecular weight of 300.16 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-sulfinato-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 171687877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).