2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate

C15H14F3N2O3S- — CID 174630611

IUPAC2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate
SMILESCCC(S(=O)[O-])C(C)(O)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C15H15F3N2O3S/c1-3-13(24(22)23)14(2,21)12-5-8-4-9(7-19)10(15(16,17)18)6-11(8)20-12/h4-6,13,20-21H,3H2,1-2H3,(H,22,23)/p-1
InChIKeyDVMFCJQERREHER-UHFFFAOYSA-M
MW359.35 g/mol
LogP2.92
Rot. Bonds4

About 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate

2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate (PubChem CID 174630611) has the molecular formula C15H14F3N2O3S- and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate.

Molecular Properties

Compound Name2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate
PubChem CID174630611
Molecular FormulaC15H14F3N2O3S-
Molecular Weight359.35 g/mol
Exact Mass359.07
IUPAC Name2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate
SMILESCCC(S(=O)[O-])C(C)(O)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C15H15F3N2O3S/c1-3-13(24(22)23)14(2,21)12-5-8-4-9(7-19)10(15(16,17)18)6-11(8)20-12/h4-6,13,20-21H,3H2,1-2H3,(H,22,23)/p-1
InChIKeyDVMFCJQERREHER-UHFFFAOYSA-M
XLogP2.92
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylidene-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-5-carbonitrile
CID 134459881
2-hydroxy-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]heptane-3-thione
CID 174526420
2-[5-chloro-6-(trifluoromethyl)-1H-indol-2-yl]-1-(4-fluorophenyl)sulfonylpropan-2-ol
CID 11697803
4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
CID 11596030
2-prop-1-en-2-yl-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
CID 16752310
2-(2-hydroxypropan-2-yl)-3-phenylsulfanyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile
CID 71056990
ethyl 5-cyano-2-fluoro-4-(trifluoromethyl)benzoate
CID 134644132
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
2-(1,1,1-trifluoro-2-hydroxy-3-methylpenta-3,4-dien-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-5-carbonitrile
CID 86614856
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
CID 104844156
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate?
The IUPAC name of 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate (CID 174630611) is 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate.
What is the SMILES notation for 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate?
The canonical SMILES for 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate is CCC(S(=O)[O-])C(C)(O)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate?
The InChIKey is DVMFCJQERREHER-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15F3N2O3S/c1-3-13(24(22)23)14(2,21)12-5-8-4-9(7-19)10(15(16,17)18)6-11(8)20-12/h4-6,13,20-21H,3H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate?
2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate has a molecular weight of 359.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-6-(trifluoromethyl)-1H-indol-2-yl]-2-hydroxypentane-3-sulfinate is sourced from PubChem (CID 174630611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).