(1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene

C17H15BrF2O3S — CID 162470066

IUPAC(1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene
SMILESCS(=O)(=O)c1ccc(Br)c2c1[C@H](OCc1ccccc1)[C@H](F)[C@H]2F
InChIInChI=1S/C17H15BrF2O3S/c1-24(21,22)12-8-7-11(18)13-14(12)17(16(20)15(13)19)23-9-10-5-3-2-4-6-10/h2-8,15-17H,9H2,1H3/t15-,16+,17-/m0/s1
InChIKeyQBVKWVDKAVGZRK-BBWFWOEESA-N
MW417.27 g/mol
LogP4.47
Rot. Bonds4

About (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene

(1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene (PubChem CID 162470066) has the molecular formula C17H15BrF2O3S and a molecular weight of 417.27 g/mol. Its IUPAC name is (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene
PubChem CID162470066
Molecular FormulaC17H15BrF2O3S
Molecular Weight417.27 g/mol
Exact Mass415.99
IUPAC Name(1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene
SMILESCS(=O)(=O)c1ccc(Br)c2c1[C@H](OCc1ccccc1)[C@H](F)[C@H]2F
InChIInChI=1S/C17H15BrF2O3S/c1-24(21,22)12-8-7-11(18)13-14(12)17(16(20)15(13)19)23-9-10-5-3-2-4-6-10/h2-8,15-17H,9H2,1H3/t15-,16+,17-/m0/s1
InChIKeyQBVKWVDKAVGZRK-BBWFWOEESA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene?
The IUPAC name of (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene (CID 162470066) is (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene.
What is the SMILES notation for (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene?
The canonical SMILES for (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene is CS(=O)(=O)c1ccc(Br)c2c1[C@H](OCc1ccccc1)[C@H](F)[C@H]2F.
What is the InChIKey of (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene?
The InChIKey is QBVKWVDKAVGZRK-BBWFWOEESA-N. The full InChI is InChI=1S/C17H15BrF2O3S/c1-24(21,22)12-8-7-11(18)13-14(12)17(16(20)15(13)19)23-9-10-5-3-2-4-6-10/h2-8,15-17H,9H2,1H3/t15-,16+,17-/m0/s1.
What are the key properties of (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene?
(1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene has a molecular weight of 417.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-7-bromo-1,2-difluoro-4-methylsulfonyl-3-phenylmethoxy-2,3-dihydro-1H-indene is sourced from PubChem (CID 162470066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).