(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

C18H16F4O5S — CID 153176692

IUPAC(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESCc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2[C@@H](CO)CC3O)c1
InChIInChI=1S/C18H16F4O5S/c1-9-4-11(19)7-12(5-9)27-14-2-3-15(28(25,26)18(20,21)22)17-13(24)6-10(8-23)16(14)17/h2-5,7,10,13,23-24H,6,8H2,1H3/t10-,13?/m1/s1
InChIKeyWFIFHJVPBFEZAT-VUUHIHSGSA-N
MW420.38 g/mol
LogP3.73
Rot. Bonds4

About (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol

(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 153176692) has the molecular formula C18H16F4O5S and a molecular weight of 420.38 g/mol. Its IUPAC name is (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID153176692
Molecular FormulaC18H16F4O5S
Molecular Weight420.38 g/mol
Exact Mass420.07
IUPAC Name(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESCc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2[C@@H](CO)CC3O)c1
InChIInChI=1S/C18H16F4O5S/c1-9-4-11(19)7-12(5-9)27-14-2-3-15(28(25,26)18(20,21)22)17-13(24)6-10(8-23)16(14)17/h2-5,7,10,13,23-24H,6,8H2,1H3/t10-,13?/m1/s1
InChIKeyWFIFHJVPBFEZAT-VUUHIHSGSA-N
XLogP3.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 121269854
(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
CID 162573243
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 123784434
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139494182
2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine
CID 123572611
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid
CID 151689812
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (CID 153176692) is (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2[C@@H](CO)CC3O)c1.
What is the InChIKey of (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is WFIFHJVPBFEZAT-VUUHIHSGSA-N. The full InChI is InChI=1S/C18H16F4O5S/c1-9-4-11(19)7-12(5-9)27-14-2-3-15(28(25,26)18(20,21)22)17-13(24)6-10(8-23)16(14)17/h2-5,7,10,13,23-24H,6,8H2,1H3/t10-,13?/m1/s1.
What are the key properties of (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 420.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 153176692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).