(1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol

C16H18F2O4S — CID 134259084

IUPAC(1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc(C2=CC(O)CCC2)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C16H18F2O4S/c1-23(21,22)13-6-5-11(9-3-2-4-10(19)7-9)12-8-16(17,18)15(20)14(12)13/h5-7,10,15,19-20H,2-4,8H2,1H3/t10?,15-/m0/s1
InChIKeyMAXURTIAFHPTGQ-WRXSAAJRSA-N
MW344.38 g/mol
LogP2.24
Rot. Bonds2

About (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol

(1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol (PubChem CID 134259084) has the molecular formula C16H18F2O4S and a molecular weight of 344.38 g/mol. Its IUPAC name is (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol
PubChem CID134259084
Molecular FormulaC16H18F2O4S
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Name(1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc(C2=CC(O)CCC2)c2c1[C@H](O)C(F)(F)C2
InChIInChI=1S/C16H18F2O4S/c1-23(21,22)13-6-5-11(9-3-2-4-10(19)7-9)12-8-16(17,18)15(20)14(12)13/h5-7,10,15,19-20H,2-4,8H2,1H3/t10?,15-/m0/s1
InChIKeyMAXURTIAFHPTGQ-WRXSAAJRSA-N
XLogP2.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol with MolForge

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Related Compounds

(1S)-2,2-difluoro-4-(3-fluorocyclobutyl)oxy-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 134260325
4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 138638033
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
(2S)-2-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]-5,5-dimethylcycloheptan-1-one
CID 134260258
(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122515496
(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259119
2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 155627537
3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile
CID 134259145
2,2-difluoro-4-[(1R,3R)-3-hydroxycyclohexyl]-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 140843343
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile
CID 155214927
(1S)-4-(cyclopropylmethoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol
CID 134259326

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol (CID 134259084) is (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol is CS(=O)(=O)c1ccc(C2=CC(O)CCC2)c2c1[C@H](O)C(F)(F)C2.
What is the InChIKey of (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol?
The InChIKey is MAXURTIAFHPTGQ-WRXSAAJRSA-N. The full InChI is InChI=1S/C16H18F2O4S/c1-23(21,22)13-6-5-11(9-3-2-4-10(19)7-9)12-8-16(17,18)15(20)14(12)13/h5-7,10,15,19-20H,2-4,8H2,1H3/t10?,15-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol has a molecular weight of 344.38 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-4-(3-hydroxycyclohexen-1-yl)-7-methylsulfonyl-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134259084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).