methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate

C21H18O6S — CID 66685680

IUPACmethyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc2c1OC(C)c1occc1-2
InChIInChI=1S/C21H18O6S/c1-13-19-17(10-11-26-19)16-9-8-14(18(20(16)27-13)21(22)25-2)12-28(23,24)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKeyCKONFQKHNGZWEH-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.16
Rot. Bonds4

About methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate

methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate (PubChem CID 66685680) has the molecular formula C21H18O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate
PubChem CID66685680
Molecular FormulaC21H18O6S
Molecular Weight398.44 g/mol
Exact Mass398.08
IUPAC Namemethyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate
SMILESCOC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc2c1OC(C)c1occc1-2
InChIInChI=1S/C21H18O6S/c1-13-19-17(10-11-26-19)16-9-8-14(18(20(16)27-13)21(22)25-2)12-28(23,24)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKeyCKONFQKHNGZWEH-UHFFFAOYSA-N
XLogP4.16
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-(benzenesulfonylmethyl)-3-(2-formylfuran-3-yl)-2-hydroxybenzoate
CID 86684730
methyl 2-(benzenesulfonylmethyl)-8-methoxynaphthalene-1-carboxylate
CID 67107686
methyl 2-(benzenesulfonylmethyl)-5-[4-(benzenesulfonylmethyl)-3-methoxycarbonylphenyl]benzoate
CID 25171997
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189
3-(benzenesulfonylmethyl)-N-(4-methylcyclohexyl)furan-2-carboxamide
CID 51283733
6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
CID 52914075
methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate
CID 67107512
methyl 3-[[3-(benzenesulfonylmethyl)furan-2-carbonyl]amino]-2-methylbenzoate
CID 30804496
tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655478
2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655486
3-(benzenesulfonylmethyl)-N-cyclooctylfuran-2-carboxamide
CID 51283677
N-[2-(benzenesulfonylmethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 56783782

Frequently Asked Questions

What is the IUPAC name of methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate?
The IUPAC name of methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate (CID 66685680) is methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate.
What is the SMILES notation for methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate?
The canonical SMILES for methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate is COC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc2c1OC(C)c1occc1-2.
What is the InChIKey of methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate?
The InChIKey is CKONFQKHNGZWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6S/c1-13-19-17(10-11-26-19)16-9-8-14(18(20(16)27-13)21(22)25-2)12-28(23,24)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3.
What are the key properties of methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate?
methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate is sourced from PubChem (CID 66685680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).