(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

C21H17NO9S — CID 55467160

IUPAC(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17NO9S/c23-21(20-14(6-7-29-20)12-32(26,27)18-4-2-1-3-5-18)30-11-16-9-17(22(24)25)8-15-10-28-13-31-19(15)16/h1-9H,10-13H2
InChIKeyNSWCEYDDEPCEDQ-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.39
Rot. Bonds7

About (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55467160) has the molecular formula C21H17NO9S and a molecular weight of 459.43 g/mol. Its IUPAC name is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55467160
Molecular FormulaC21H17NO9S
Molecular Weight459.43 g/mol
Exact Mass459.06
IUPAC Name(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESO=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1occc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H17NO9S/c23-21(20-14(6-7-29-20)12-32(26,27)18-4-2-1-3-5-18)30-11-16-9-17(22(24)25)8-15-10-28-13-31-19(15)16/h1-9H,10-13H2
InChIKeyNSWCEYDDEPCEDQ-UHFFFAOYSA-N
XLogP3.39
TPSA135.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 46693875
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-cyanobenzoate
CID 2645525
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640669
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 2646012
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloropyridine-4-carboxylate
CID 24524559
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1H-indole-2-carboxylate
CID 7713490
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-phenylsulfanylpropanoate
CID 2583347
cis-(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019718
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777
ethyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 35726189

Frequently Asked Questions

What is the IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55467160) is (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1occc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is NSWCEYDDEPCEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO9S/c23-21(20-14(6-7-29-20)12-32(26,27)18-4-2-1-3-5-18)30-11-16-9-17(22(24)25)8-15-10-28-13-31-19(15)16/h1-9H,10-13H2.
What are the key properties of (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 459.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55467160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).