CID 91205797

C21H13F3NO2S+ — CID 91205797

IUPAC—
SMILESCC12C(=O)C3=C(C=[C+]3)C(c3ccccc31)N2S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13F3NO2S/c1-20-17-5-3-2-4-16(17)18(14-10-11-15(14)19(20)26)25(20)28(27)13-8-6-12(7-9-13)21(22,23)24/h2-10,18H,1H3/q+1
InChIKeySHYQNLSMFFGLAE-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.25
Rot. Bonds2

About CID 91205797

CID 91205797 (PubChem CID 91205797) has the molecular formula C21H13F3NO2S+ and a molecular weight of 400.40 g/mol.

Molecular Properties

Compound NameCID 91205797
PubChem CID91205797
Molecular FormulaC21H13F3NO2S+
Molecular Weight400.40 g/mol
Exact Mass400.06
IUPAC Name—
SMILESCC12C(=O)C3=C(C=[C+]3)C(c3ccccc31)N2S(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13F3NO2S/c1-20-17-5-3-2-4-16(17)18(14-10-11-15(14)19(20)26)25(20)28(27)13-8-6-12(7-9-13)21(22,23)24/h2-10,18H,1H3/q+1
InChIKeySHYQNLSMFFGLAE-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-{[4-(Trifluoromethyl)phenyl]sulfonyl}-5,6,8,9-tetrahydro-7H-5,9-epiminobenzo[7]annulen-7-one
CID 59268912
10-Amino-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
CID 163479782
1-[4-[2-[2-(Trifluoromethyl)phenyl]pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 56494445
1-[2-(4-Methylphenyl)sulfonyl-1,3-dihydroisoindol-1-yl]ethanone
CID 101779834

Frequently Asked Questions

What is the IUPAC name of CID 91205797?
The IUPAC name of CID 91205797 (CID 91205797) is not available.
What is the SMILES notation for CID 91205797?
The canonical SMILES for CID 91205797 is CC12C(=O)C3=C(C=[C+]3)C(c3ccccc31)N2S(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 91205797?
The InChIKey is SHYQNLSMFFGLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3NO2S/c1-20-17-5-3-2-4-16(17)18(14-10-11-15(14)19(20)26)25(20)28(27)13-8-6-12(7-9-13)21(22,23)24/h2-10,18H,1H3/q+1.
What are the key properties of CID 91205797?
CID 91205797 has a molecular weight of 400.40 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91205797 is sourced from PubChem (CID 91205797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).