4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

C16H11ClF4O4S — CID 123784434

IUPAC4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)CC2)C(F)(F)F
InChIInChI=1S/C16H11ClF4O4S/c17-8-5-9(18)7-10(6-8)25-13-3-4-14(26(23,24)16(19,20)21)15-11(13)1-2-12(15)22/h3-7,12,22H,1-2H2
InChIKeyNLDPKKJEACBDEF-UHFFFAOYSA-N
MW410.77 g/mol
LogP4.54
Rot. Bonds3

About 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 123784434) has the molecular formula C16H11ClF4O4S and a molecular weight of 410.77 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID123784434
Molecular FormulaC16H11ClF4O4S
Molecular Weight410.77 g/mol
Exact Mass410.00
IUPAC Name4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)CC2)C(F)(F)F
InChIInChI=1S/C16H11ClF4O4S/c17-8-5-9(18)7-10(6-8)25-13-3-4-14(26(23,24)16(19,20)21)15-11(13)1-2-12(15)22/h3-7,12,22H,1-2H2
InChIKeyNLDPKKJEACBDEF-UHFFFAOYSA-N
XLogP4.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.77
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-4-(3-chloro-5-fluorophenoxy)-7-methyl-2,3-dihydro-1H-inden-1-ol
CID 126738390
(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 121269854
7-(difluoromethylsulfonyl)-4-(3-fluoro-5-methoxyphenoxy)-2,3-dihydro-1H-inden-1-ol
CID 123615579
2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
CID 177084704
(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
CID 162573243
4-piperidin-4-yloxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 134259172
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
4-(3-chloro-5-fluorophenoxy)-7-(fluoromethylsulfonyl)-2,3-dihydro-1H-indene
CID 122544296
4-[(5-chloro-3-pyridinyl)amino]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 134260217
(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 153176692
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
N-[7-(3-cyano-5-fluorophenoxy)-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfonamide
CID 151454405

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (CID 123784434) is 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)CC2)C(F)(F)F.
What is the InChIKey of 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is NLDPKKJEACBDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4O4S/c17-8-5-9(18)7-10(6-8)25-13-3-4-14(26(23,24)16(19,20)21)15-11(13)1-2-12(15)22/h3-7,12,22H,1-2H2.
What are the key properties of 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 410.77 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 123784434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).