4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran

C36H31F2NO11S4 — CID 158282647

IUPAC4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran
SMILESC=S(C)(=O)c1cc2cnccc2o1.CS(=O)(=O)c1cc2c(F)cccc2o1.CS(=O)(=O)c1cc2cc(F)ccc2o1.CS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/2C9H7FO3S.C9H9NO2S.C9H8O3S/c1-14(11,12)9-5-6-4-7(10)2-3-8(6)13-9;1-14(11,12)9-5-6-7(10)3-2-4-8(6)13-9;1-13(2,11)9-5-7-6-10-4-3-8(7)12-9;1-13(10,11)9-6-7-4-2-3-5-8(7)12-9/h2*2-5H,1H3;3-6H,1H2,2H3;2-6H,1H3
InChIKeyGKJZAVKFGAKRAS-UHFFFAOYSA-N
MW819.90 g/mol
LogP7.32
Rot. Bonds4

About 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran

4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran (PubChem CID 158282647) has the molecular formula C36H31F2NO11S4 and a molecular weight of 819.90 g/mol. Its IUPAC name is 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran.

Molecular Properties

Compound Name4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran
PubChem CID158282647
Molecular FormulaC36H31F2NO11S4
Molecular Weight819.90 g/mol
Exact Mass819.07
IUPAC Name4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran
SMILESC=S(C)(=O)c1cc2cnccc2o1.CS(=O)(=O)c1cc2c(F)cccc2o1.CS(=O)(=O)c1cc2cc(F)ccc2o1.CS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/2C9H7FO3S.C9H9NO2S.C9H8O3S/c1-14(11,12)9-5-6-4-7(10)2-3-8(6)13-9;1-14(11,12)9-5-6-7(10)3-2-4-8(6)13-9;1-13(2,11)9-5-7-6-10-4-3-8(7)12-9;1-13(10,11)9-6-7-4-2-3-5-8(7)12-9/h2*2-5H,1H3;3-6H,1H2,2H3;2-6H,1H3
InChIKeyGKJZAVKFGAKRAS-UHFFFAOYSA-N
XLogP7.32
TPSA184.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.90
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran?
The IUPAC name of 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran (CID 158282647) is 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran.
What is the SMILES notation for 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran?
The canonical SMILES for 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran is C=S(C)(=O)c1cc2cnccc2o1.CS(=O)(=O)c1cc2c(F)cccc2o1.CS(=O)(=O)c1cc2cc(F)ccc2o1.CS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran?
The InChIKey is GKJZAVKFGAKRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7FO3S.C9H9NO2S.C9H8O3S/c1-14(11,12)9-5-6-4-7(10)2-3-8(6)13-9;1-14(11,12)9-5-6-7(10)3-2-4-8(6)13-9;1-13(2,11)9-5-7-6-10-4-3-8(7)12-9;1-13(10,11)9-6-7-4-2-3-5-8(7)12-9/h2*2-5H,1H3;3-6H,1H2,2H3;2-6H,1H3.
What are the key properties of 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran?
4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran has a molecular weight of 819.90 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylsulfonyl-1-benzofuran;5-fluoro-2-methylsulfonyl-1-benzofuran;furo[3,2-c]pyridin-2-yl-methyl-methylidene-oxo-λ6-sulfane;2-methylsulfonyl-1-benzofuran is sourced from PubChem (CID 158282647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).