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

C11H13FO4S — CID 121269882

IUPAC(1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
SMILESCS(=O)(=O)c1ccc(F)c2c1[C@@H](O)CC2CO
InChIInChI=1S/C11H13FO4S/c1-17(15,16)9-3-2-7(12)10-6(5-13)4-8(14)11(9)10/h2-3,6,8,13-14H,4-5H2,1H3/t6?,8-/m0/s1
InChIKeyYEQIEZCPDKYBAA-XDKWHASVSA-N
MW260.29 g/mol
LogP0.74
Rot. Bonds2

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

(1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol (PubChem CID 121269882) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
PubChem CID121269882
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Name(1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
SMILESCS(=O)(=O)c1ccc(F)c2c1[C@@H](O)CC2CO
InChIInChI=1S/C11H13FO4S/c1-17(15,16)9-3-2-7(12)10-6(5-13)4-8(14)11(9)10/h2-3,6,8,13-14H,4-5H2,1H3/t6?,8-/m0/s1
InChIKeyYEQIEZCPDKYBAA-XDKWHASVSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol (CID 121269882) is (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol is CS(=O)(=O)c1ccc(F)c2c1[C@@H](O)CC2CO.
What is the InChIKey of (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol?
The InChIKey is YEQIEZCPDKYBAA-XDKWHASVSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-17(15,16)9-3-2-7(12)10-6(5-13)4-8(14)11(9)10/h2-3,6,8,13-14H,4-5H2,1H3/t6?,8-/m0/s1.
What are the key properties of (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol?
(1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol has a molecular weight of 260.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-fluoro-3-(hydroxymethyl)-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 121269882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).