5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine

C16H12ClNO6S — CID 9036353

IUPAC5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C16H12ClNO6S/c17-14-9-11(10-15-16(14)24-7-6-23-15)5-8-25(21,22)13-3-1-12(2-4-13)18(19)20/h1-5,8-10H,6-7H2/b8-5+
InChIKeyFVTMVQIVPICHBC-VMPITWQZSA-N
MW381.79 g/mol
LogP3.46
Rot. Bonds4

About 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine

5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 9036353) has the molecular formula C16H12ClNO6S and a molecular weight of 381.79 g/mol. Its IUPAC name is 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID9036353
Molecular FormulaC16H12ClNO6S
Molecular Weight381.79 g/mol
Exact Mass381.01
IUPAC Name5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C16H12ClNO6S/c17-14-9-11(10-15-16(14)24-7-6-23-15)5-8-25(21,22)13-3-1-12(2-4-13)18(19)20/h1-5,8-10H,6-7H2/b8-5+
InChIKeyFVTMVQIVPICHBC-VMPITWQZSA-N
XLogP3.46
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.46
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

2-[(E)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-6-nitro-1,3-benzothiazole
CID 9186497
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9400891
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 71901989
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 9027434
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
CID 9194702
1-fluoro-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036054
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
2-[(E)-2-(4-nitrophenyl)sulfonylethenyl]naphthalene
CID 9036194
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037
5-chloro-7-ethenyl-2,3-dihydro-1,4-benzodioxine
CID 64665956
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41388533
6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 115347609

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine (CID 9036353) is 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine is O=[N+]([O-])c1ccc(S(=O)(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FVTMVQIVPICHBC-VMPITWQZSA-N. The full InChI is InChI=1S/C16H12ClNO6S/c17-14-9-11(10-15-16(14)24-7-6-23-15)5-8-25(21,22)13-3-1-12(2-4-13)18(19)20/h1-5,8-10H,6-7H2/b8-5+.
What are the key properties of 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine?
5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 381.79 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 9036353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).