(1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol

C14H14F4O4S — CID 134259326

IUPAC(1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(OCC2CC2)c2c1[C@H](O)C(F)(F)C2)C(F)F
InChIInChI=1S/C14H14F4O4S/c15-13(16)23(20,21)10-4-3-9(22-6-7-1-2-7)8-5-14(17,18)12(19)11(8)10/h3-4,7,12-13,19H,1-2,5-6H2/t12-/m0/s1
InChIKeyRLSBLDLWZAXDFX-LBPRGKRZSA-N
MW354.32 g/mol
LogP2.70
Rot. Bonds5

About (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol

(1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol (PubChem CID 134259326) has the molecular formula C14H14F4O4S and a molecular weight of 354.32 g/mol. Its IUPAC name is (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol
PubChem CID134259326
Molecular FormulaC14H14F4O4S
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name(1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(OCC2CC2)c2c1[C@H](O)C(F)(F)C2)C(F)F
InChIInChI=1S/C14H14F4O4S/c15-13(16)23(20,21)10-4-3-9(22-6-7-1-2-7)8-5-14(17,18)12(19)11(8)10/h3-4,7,12-13,19H,1-2,5-6H2/t12-/m0/s1
InChIKeyRLSBLDLWZAXDFX-LBPRGKRZSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol with MolForge

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Related Compounds

methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate
CID 134259207
2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
CID 134259212
(1S)-2,2-difluoro-4-(1-methoxypropan-2-yloxy)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134599237
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
4-(cyclopropylmethoxy)-2,3-dimethylbenzenesulfonamide
CID 43560584
4-(2,2-difluoroethoxy)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroindene
CID 122532840
2-[4-(cyclopropylmethoxy)-3-fluorophenyl]propan-1-amine
CID 117320100
(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol
CID 122506320
4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 138638033
7-(difluoromethylsulfonyl)-4-(3-fluoro-5-methoxyphenoxy)-2,3-dihydro-1H-inden-1-ol
CID 123615579
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
(1S)-1-[2-(cyclopropylmethoxy)-4-fluorophenyl]ethanol
CID 78932472

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol (CID 134259326) is (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol is O=S(=O)(c1ccc(OCC2CC2)c2c1[C@H](O)C(F)(F)C2)C(F)F.
What is the InChIKey of (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol?
The InChIKey is RLSBLDLWZAXDFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14F4O4S/c15-13(16)23(20,21)10-4-3-9(22-6-7-1-2-7)8-5-14(17,18)12(19)11(8)10/h3-4,7,12-13,19H,1-2,5-6H2/t12-/m0/s1.
What are the key properties of (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol?
(1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol has a molecular weight of 354.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134259326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).