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

C15H17F3O4S — CID 164883130

IUPAC(1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H](O)C2CC(F)(F)C2)c2c1[C@H](O)[C@H](F)C2
InChIInChI=1S/C15H17F3O4S/c1-23(21,22)11-3-2-8(9-4-10(16)14(20)12(9)11)13(19)7-5-15(17,18)6-7/h2-3,7,10,13-14,19-20H,4-6H2,1H3/t10-,13+,14-/m1/s1
InChIKeyNYAMIBGNDHXCLN-DDTOSNHZSA-N
MW350.36 g/mol
LogP2.10
Rot. Bonds3

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

(1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol (PubChem CID 164883130) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
PubChem CID164883130
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name(1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol
SMILESCS(=O)(=O)c1ccc([C@@H](O)C2CC(F)(F)C2)c2c1[C@H](O)[C@H](F)C2
InChIInChI=1S/C15H17F3O4S/c1-23(21,22)11-3-2-8(9-4-10(16)14(20)12(9)11)13(19)7-5-15(17,18)6-7/h2-3,7,10,13-14,19-20H,4-6H2,1H3/t10-,13+,14-/m1/s1
InChIKeyNYAMIBGNDHXCLN-DDTOSNHZSA-N
XLogP2.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol (CID 164883130) is (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol is CS(=O)(=O)c1ccc([C@@H](O)C2CC(F)(F)C2)c2c1[C@H](O)[C@H](F)C2.
What is the InChIKey of (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol?
The InChIKey is NYAMIBGNDHXCLN-DDTOSNHZSA-N. The full InChI is InChI=1S/C15H17F3O4S/c1-23(21,22)11-3-2-8(9-4-10(16)14(20)12(9)11)13(19)7-5-15(17,18)6-7/h2-3,7,10,13-14,19-20H,4-6H2,1H3/t10-,13+,14-/m1/s1.
What are the key properties of (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol?
(1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol has a molecular weight of 350.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-[(S)-(3,3-difluorocyclobutyl)-hydroxymethyl]-2-fluoro-7-methylsulfonyl-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 164883130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).