6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine

C10H9NO6S — CID 43446375

IUPAC6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine
SMILESC=CS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C10H9NO6S/c1-2-18(14,15)10-6-9-8(16-3-4-17-9)5-7(10)11(12)13/h2,5-6H,1,3-4H2
InChIKeyHCQCWJXAVQPBAS-UHFFFAOYSA-N
MW271.25 g/mol
LogP1.28
Rot. Bonds3

About 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine

6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine (PubChem CID 43446375) has the molecular formula C10H9NO6S and a molecular weight of 271.25 g/mol. Its IUPAC name is 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine
PubChem CID43446375
Molecular FormulaC10H9NO6S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine
SMILESC=CS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C10H9NO6S/c1-2-18(14,15)10-6-9-8(16-3-4-17-9)5-7(10)11(12)13/h2,5-6H,1,3-4H2
InChIKeyHCQCWJXAVQPBAS-UHFFFAOYSA-N
XLogP1.28
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride
CID 119962543
N-(2-amino-2-ethylbutyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119989836
N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine
CID 119987562
N-[2-(2-methoxyethylamino)ethyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120717476
N-[(2R)-2-(ethylamino)propyl]-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 120664943
N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120585219
1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
CID 119984350
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
12,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,25-diamine
CID 11134605
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10747227
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119993806

Frequently Asked Questions

What is the IUPAC name of 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine (CID 43446375) is 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine is C=CS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HCQCWJXAVQPBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO6S/c1-2-18(14,15)10-6-9-8(16-3-4-17-9)5-7(10)11(12)13/h2,5-6H,1,3-4H2.
What are the key properties of 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine?
6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 271.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 43446375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).