ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate

C14H16O5S — CID 18319583

IUPACethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(S(C)(=O)=O)c2OCC1
InChIInChI=1S/C14H16O5S/c1-3-18-14(15)11-7-8-19-13-10(9-11)5-4-6-12(13)20(2,16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyJGRTUZWKJVBWPK-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.82
Rot. Bonds3

About ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate

ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319583) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319583
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Nameethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(S(C)(=O)=O)c2OCC1
InChIInChI=1S/C14H16O5S/c1-3-18-14(15)11-7-8-19-13-10(9-11)5-4-6-12(13)20(2,16)17/h4-6,9H,3,7-8H2,1-2H3
InChIKeyJGRTUZWKJVBWPK-UHFFFAOYSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Sulfimarin
CID 53316704
8-Methylsulinylchromen-2-one
CID 163044455
ethyl 6-methylsulfonyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 151185133
9-Methanesulfonyl-2,3-dihydro-benzo[b]oxepin-4-carboxylic acid
CID 17839942
Ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepin-4-carboxylate
CID 18319507
Ethyl 9-ethylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319508
Ethyl 2,3-dihydro-7-methylthio-1-benzoxepin-4-carboxylate
CID 18319519
Ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319524
Ethyl 3-methylthio-2-(3-ethoxycarbonylpropoxy)benzoate
CID 18319529
Ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319550
Methyl 9-(methylsulfanylmethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319586
Ethyl 2,3-dihydro-9-methylthio-1-benzoxepin-4-carboxylate
CID 18319598

Frequently Asked Questions

What is the IUPAC name of ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319583) is ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(S(C)(=O)=O)c2OCC1.
What is the InChIKey of ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is JGRTUZWKJVBWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-3-18-14(15)11-7-8-19-13-10(9-11)5-4-6-12(13)20(2,16)17/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 296.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).