(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate

C17H14ClNO6S — CID 7630406

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClNO6S/c1-26-15-3-2-11(8-13(15)19(21)22)17(20)25-9-10-6-12(18)16-14(7-10)23-4-5-24-16/h2-3,6-8H,4-5,9H2,1H3
InChIKeyQXFJWZWXMPLXBC-UHFFFAOYSA-N
MW395.82 g/mol
LogP4.10
Rot. Bonds5

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7630406) has the molecular formula C17H14ClNO6S and a molecular weight of 395.82 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7630406
Molecular FormulaC17H14ClNO6S
Molecular Weight395.82 g/mol
Exact Mass395.02
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClNO6S/c1-26-15-3-2-11(8-13(15)19(21)22)17(20)25-9-10-6-12(18)16-14(7-10)23-4-5-24-16/h2-3,6-8H,4-5,9H2,1H3
InChIKeyQXFJWZWXMPLXBC-UHFFFAOYSA-N
XLogP4.10
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 18193298
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-propan-2-yloxybenzoate
CID 7627354
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-methyl-1,2-oxazol-3-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7630410
(3-fluoro-4-methoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678276
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678537
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678593

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate (CID 7630406) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)cc1[N+](=O)[O-].
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is QXFJWZWXMPLXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO6S/c1-26-15-3-2-11(8-13(15)19(21)22)17(20)25-9-10-6-12(18)16-14(7-10)23-4-5-24-16/h2-3,6-8H,4-5,9H2,1H3.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 395.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7630406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).