3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate

C11H10F3O2S- — CID 91131571

IUPAC3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate
SMILESCC1(c2cc(S(=O)[O-])cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H11F3O2S/c1-10(2-3-10)7-4-8(11(12,13)14)6-9(5-7)17(15)16/h4-6H,2-3H2,1H3,(H,15,16)/p-1
InChIKeyQYCZCEWIWHMCNW-UHFFFAOYSA-M
MW263.26 g/mol
LogP2.99
Rot. Bonds2

About 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate

3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate (PubChem CID 91131571) has the molecular formula C11H10F3O2S- and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Name3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate
PubChem CID91131571
Molecular FormulaC11H10F3O2S-
Molecular Weight263.26 g/mol
Exact Mass263.04
IUPAC Name3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate
SMILESCC1(c2cc(S(=O)[O-])cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H11F3O2S/c1-10(2-3-10)7-4-8(11(12,13)14)6-9(5-7)17(15)16/h4-6H,2-3H2,1H3,(H,15,16)/p-1
InChIKeyQYCZCEWIWHMCNW-UHFFFAOYSA-M
XLogP2.99
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate?
The IUPAC name of 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate (CID 91131571) is 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate is CC1(c2cc(S(=O)[O-])cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate?
The InChIKey is QYCZCEWIWHMCNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F3O2S/c1-10(2-3-10)7-4-8(11(12,13)14)6-9(5-7)17(15)16/h4-6H,2-3H2,1H3,(H,15,16)/p-1.
What are the key properties of 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate?
3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate has a molecular weight of 263.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopropyl)-5-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 91131571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).