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

C15H18O5S — CID 18319524

IUPACethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(S(=O)(=O)CC)c2OCC1
InChIInChI=1S/C15H18O5S/c1-3-19-15(16)12-8-9-20-14-11(10-12)6-5-7-13(14)21(17,18)4-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyBNSYLCGTBGDMNS-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.21
Rot. Bonds4

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

ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319524) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319524
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Nameethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(S(=O)(=O)CC)c2OCC1
InChIInChI=1S/C15H18O5S/c1-3-19-15(16)12-8-9-20-14-11(10-12)6-5-7-13(14)21(17,18)4-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyBNSYLCGTBGDMNS-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[2-(2,5-Dimethoxybenzenesulfonyl)acetyl]-2H-chromen-2-one
CID 22588241
Methyl 1,1-dioxo-7-[(2-propoxyphenyl)methoxy]-2,3-dihydro-1lambda6-benzothiepine-4-carboxylate
CID 17823966
Methyl 1,1-dioxo-7-[(3-propoxyphenyl)methoxy]-2,3-dihydro-1lambda6-benzothiepine-4-carboxylate
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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

Frequently Asked Questions

What is the IUPAC name of ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319524) is ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(S(=O)(=O)CC)c2OCC1.
What is the InChIKey of ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is BNSYLCGTBGDMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-3-19-15(16)12-8-9-20-14-11(10-12)6-5-7-13(14)21(17,18)4-2/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 310.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).