1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

C15H12F5NO3S — CID 162383421

IUPAC1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO=S(=O)(c1ccccc1)n1cc(C(F)(F)F)c2c1CCC(F)(F)C2O
InChIInChI=1S/C15H12F5NO3S/c16-14(17)7-6-11-12(13(14)22)10(15(18,19)20)8-21(11)25(23,24)9-4-2-1-3-5-9/h1-5,8,13,22H,6-7H2
InChIKeyQBDUOCZKUFASIV-UHFFFAOYSA-N
MW381.32 g/mol
LogP3.36
Rot. Bonds2

About 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol

1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (PubChem CID 162383421) has the molecular formula C15H12F5NO3S and a molecular weight of 381.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
PubChem CID162383421
Molecular FormulaC15H12F5NO3S
Molecular Weight381.32 g/mol
Exact Mass381.05
IUPAC Name1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol
SMILESO=S(=O)(c1ccccc1)n1cc(C(F)(F)F)c2c1CCC(F)(F)C2O
InChIInChI=1S/C15H12F5NO3S/c16-14(17)7-6-11-12(13(14)22)10(15(18,19)20)8-21(11)25(23,24)9-4-2-1-3-5-9/h1-5,8,13,22H,6-7H2
InChIKeyQBDUOCZKUFASIV-UHFFFAOYSA-N
XLogP3.36
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The IUPAC name of 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol (CID 162383421) is 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The canonical SMILES for 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is O=S(=O)(c1ccccc1)n1cc(C(F)(F)F)c2c1CCC(F)(F)C2O.
What is the InChIKey of 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
The InChIKey is QBDUOCZKUFASIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5NO3S/c16-14(17)7-6-11-12(13(14)22)10(15(18,19)20)8-21(11)25(23,24)9-4-2-1-3-5-9/h1-5,8,13,22H,6-7H2.
What are the key properties of 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol?
1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol has a molecular weight of 381.32 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5,5-difluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-4-ol is sourced from PubChem (CID 162383421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).