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

C17H13ClF4O5S — CID 121269854

IUPAC(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@@H](O)CC2CO)C(F)(F)F
InChIInChI=1S/C17H13ClF4O5S/c18-9-4-10(19)6-11(5-9)27-13-1-2-14(28(25,26)17(20,21)22)16-12(24)3-8(7-23)15(13)16/h1-2,4-6,8,12,23-24H,3,7H2/t8?,12-/m0/s1
InChIKeyGXXCAONYLWOTIG-MYIOLCAUSA-N
MW440.80 g/mol
LogP4.08
Rot. Bonds4

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

(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 121269854) has the molecular formula C17H13ClF4O5S and a molecular weight of 440.80 g/mol. Its IUPAC name is (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID121269854
Molecular FormulaC17H13ClF4O5S
Molecular Weight440.80 g/mol
Exact Mass440.01
IUPAC Name(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@@H](O)CC2CO)C(F)(F)F
InChIInChI=1S/C17H13ClF4O5S/c18-9-4-10(19)6-11(5-9)27-13-1-2-14(28(25,26)17(20,21)22)16-12(24)3-8(7-23)15(13)16/h1-2,4-6,8,12,23-24H,3,7H2/t8?,12-/m0/s1
InChIKeyGXXCAONYLWOTIG-MYIOLCAUSA-N
XLogP4.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.80
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 153176692
4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 123784434
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
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
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
4-(3-chloro-5-fluorophenoxy)-7-(fluoromethylsulfonyl)-2,3-dihydro-1H-indene
CID 122544296
(1S)-4-(3-chloro-5-fluorophenoxy)-7-methyl-2,3-dihydro-1H-inden-1-ol
CID 126738390
tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139494182
5-(3-chloro-5-fluorophenoxy)-2,4-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-3-ol
CID 175748403

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol (CID 121269854) is (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@@H](O)CC2CO)C(F)(F)F.
What is the InChIKey of (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is GXXCAONYLWOTIG-MYIOLCAUSA-N. The full InChI is InChI=1S/C17H13ClF4O5S/c18-9-4-10(19)6-11(5-9)27-13-1-2-14(28(25,26)17(20,21)22)16-12(24)3-8(7-23)15(13)16/h1-2,4-6,8,12,23-24H,3,7H2/t8?,12-/m0/s1.
What are the key properties of (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol?
(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 440.80 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 121269854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).