(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate

C18H17ClO6S — CID 18199254

IUPAC(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H17ClO6S/c1-26(21,22)16-6-3-2-5-13(16)18(20)25-11-12-9-14(19)17-15(10-12)23-7-4-8-24-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3
InChIKeyGSYUHWAXWWOQIF-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.26
Rot. Bonds4

About (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate

(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate (PubChem CID 18199254) has the molecular formula C18H17ClO6S and a molecular weight of 396.85 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
PubChem CID18199254
Molecular FormulaC18H17ClO6S
Molecular Weight396.85 g/mol
Exact Mass396.04
IUPAC Name(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H17ClO6S/c1-26(21,22)16-6-3-2-5-13(16)18(20)25-11-12-9-14(19)17-15(10-12)23-7-4-8-24-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3
InChIKeyGSYUHWAXWWOQIF-UHFFFAOYSA-N
XLogP3.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504982
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425811
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2H-chromene-3-carboxylate
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CID 7644968
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7630683
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoline-2-carboxylate
CID 9291598
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27720099
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110882
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate?
The IUPAC name of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate (CID 18199254) is (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate?
The InChIKey is GSYUHWAXWWOQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO6S/c1-26(21,22)16-6-3-2-5-13(16)18(20)25-11-12-9-14(19)17-15(10-12)23-7-4-8-24-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3.
What are the key properties of (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate?
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate has a molecular weight of 396.85 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-methylsulfonylbenzoate is sourced from PubChem (CID 18199254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).