sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid

C10H12F3NaO3S — CID 173302171

IUPACsodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid
SMILESCCCc1cccc(C(F)(F)F)c1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H11F3O3S.Na.H/c1-2-4-7-5-3-6-8(10(11,12)13)9(7)17(14,15)16;;/h3,5-6H,2,4H2,1H3,(H,14,15,16);;/q;+1;-1
InChIKeyMFLYBAMUPQHUEN-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.02
Rot. Bonds3

About sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid

sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid (PubChem CID 173302171) has the molecular formula C10H12F3NaO3S and a molecular weight of 292.25 g/mol. Its IUPAC name is sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid
PubChem CID173302171
Molecular FormulaC10H12F3NaO3S
Molecular Weight292.25 g/mol
Exact Mass292.04
IUPAC Namesodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid
SMILESCCCc1cccc(C(F)(F)F)c1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C10H11F3O3S.Na.H/c1-2-4-7-5-3-6-8(10(11,12)13)9(7)17(14,15)16;;/h3,5-6H,2,4H2,1H3,(H,14,15,16);;/q;+1;-1
InChIKeyMFLYBAMUPQHUEN-UHFFFAOYSA-N
XLogP0.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.02
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

sodium;hydride;2-methyl-6-(trifluoromethyl)benzenesulfonic acid
CID 173302154
2-ethyl-6-(trifluoromethyl)benzenesulfonate
CID 152762209
2-amino-6-(trifluoromethyl)benzenesulfonic acid
CID 23216666
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
2-dodecyl-6-hydroxybenzenesulfonic acid
CID 23044763
3-octylbenzene-1,2-disulfonic acid
CID 18944592
1-(diaminomethylidene)-3-[2-propyl-6-(trifluoromethyl)phenyl]urea
CID 22769606
2,6-bis(trifluoromethyl)benzenesulfonyl chloride
CID 18981651
N,N-diethylethanamine;2-(trifluoromethyl)benzenesulfonic acid
CID 175841862
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid (CID 173302171) is sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid is CCCc1cccc(C(F)(F)F)c1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is MFLYBAMUPQHUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S.Na.H/c1-2-4-7-5-3-6-8(10(11,12)13)9(7)17(14,15)16;;/h3,5-6H,2,4H2,1H3,(H,14,15,16);;/q;+1;-1.
What are the key properties of sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid?
sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 292.25 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-propyl-6-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 173302171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).