6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate

C10H7F3NO3S- — CID 135201222

IUPAC6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate
SMILESO=S([O-])c1c[nH]c2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C10H8F3NO3S/c11-10(12,13)5-17-6-1-2-7-8(3-6)14-4-9(7)18(15)16/h1-4,14H,5H2,(H,15,16)/p-1
InChIKeyKCTUCHHVCXFOKC-UHFFFAOYSA-M
MW278.23 g/mol
LogP2.35
Rot. Bonds3

About 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate

6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate (PubChem CID 135201222) has the molecular formula C10H7F3NO3S- and a molecular weight of 278.23 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate
PubChem CID135201222
Molecular FormulaC10H7F3NO3S-
Molecular Weight278.23 g/mol
Exact Mass278.01
IUPAC Name6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate
SMILESO=S([O-])c1c[nH]c2cc(OCC(F)(F)F)ccc12
InChIInChI=1S/C10H8F3NO3S/c11-10(12,13)5-17-6-1-2-7-8(3-6)14-4-9(7)18(15)16/h1-4,14H,5H2,(H,15,16)/p-1
InChIKeyKCTUCHHVCXFOKC-UHFFFAOYSA-M
XLogP2.35
TPSA65.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate (CID 135201222) is 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate is O=S([O-])c1c[nH]c2cc(OCC(F)(F)F)ccc12.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate?
The InChIKey is KCTUCHHVCXFOKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8F3NO3S/c11-10(12,13)5-17-6-1-2-7-8(3-6)14-4-9(7)18(15)16/h1-4,14H,5H2,(H,15,16)/p-1.
What are the key properties of 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate?
6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate has a molecular weight of 278.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-1H-indole-3-sulfinate is sourced from PubChem (CID 135201222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).