3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile

C18H14FNO4S — CID 134254599

IUPAC3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@@H](O)C1CC21
InChIInChI=1S/C18H14FNO4S/c1-25(22,23)15-3-2-14(16-12-7-13(12)18(21)17(15)16)24-11-5-9(8-20)4-10(19)6-11/h2-6,12-13,18,21H,7H2,1H3/t12?,13?,18-/m0/s1
InChIKeyXORJJKOPIAIWRM-KJBLDROHSA-N
MW359.38 g/mol
LogP3.04
Rot. Bonds3

About 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile

3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile (PubChem CID 134254599) has the molecular formula C18H14FNO4S and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
PubChem CID134254599
Molecular FormulaC18H14FNO4S
Molecular Weight359.38 g/mol
Exact Mass359.06
IUPAC Name3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@@H](O)C1CC21
InChIInChI=1S/C18H14FNO4S/c1-25(22,23)15-3-2-14(16-12-7-13(12)18(21)17(15)16)24-11-5-9(8-20)4-10(19)6-11/h2-6,12-13,18,21H,7H2,1H3/t12?,13?,18-/m0/s1
InChIKeyXORJJKOPIAIWRM-KJBLDROHSA-N
XLogP3.04
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile (CID 134254599) is 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile is CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@@H](O)C1CC21.
What is the InChIKey of 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile?
The InChIKey is XORJJKOPIAIWRM-KJBLDROHSA-N. The full InChI is InChI=1S/C18H14FNO4S/c1-25(22,23)15-3-2-14(16-12-7-13(12)18(21)17(15)16)24-11-5-9(8-20)4-10(19)6-11/h2-6,12-13,18,21H,7H2,1H3/t12?,13?,18-/m0/s1.
What are the key properties of 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile?
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile has a molecular weight of 359.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile is sourced from PubChem (CID 134254599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).