ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate

C14H15ClO5S — CID 18319550

IUPACethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(S(C)(=O)=O)c2OCC1
InChIInChI=1S/C14H15ClO5S/c1-3-19-14(16)9-4-5-20-13-10(6-9)7-11(15)8-12(13)21(2,17)18/h6-8H,3-5H2,1-2H3
InChIKeyQXJGTOFBBUDBEC-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.47
Rot. Bonds3

About ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate

ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319550) has the molecular formula C14H15ClO5S and a molecular weight of 330.79 g/mol. Its IUPAC name is ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319550
Molecular FormulaC14H15ClO5S
Molecular Weight330.79 g/mol
Exact Mass330.03
IUPAC Nameethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(Cl)cc(S(C)(=O)=O)c2OCC1
InChIInChI=1S/C14H15ClO5S/c1-3-19-14(16)9-4-5-20-13-10(6-9)7-11(15)8-12(13)21(2,17)18/h6-8H,3-5H2,1-2H3
InChIKeyQXJGTOFBBUDBEC-UHFFFAOYSA-N
XLogP2.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-chloro-8-(methylthio)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 69517271
ethyl 6-chloro-8-(chlorosulfonyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599472
7-chloro-N-(diaminomethylidene)-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 9950006
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-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319524
Ethyl 9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319583
Methyl 7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319599
Ethyl 2,3-dihydro-9-methanesulfinyl-1-benzoxepin-4-carboxylate
CID 18319611
(Diaminomethylideneamino) 2-(7-chloro-9-methylsulfanyl-2,3-dihydro-1-benzoxepin-4-yl)-2-oxoethanesulfonate
CID 88215210
(Diaminomethylideneamino) 2-(7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepin-4-yl)-2-oxoethanesulfonate
CID 88215604
5-Chloro-3-(chlorosulfonyl)-2-methoxybenzyl acetate
CID 138675847

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319550) is ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cc(Cl)cc(S(C)(=O)=O)c2OCC1.
What is the InChIKey of ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is QXJGTOFBBUDBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5S/c1-3-19-14(16)9-4-5-20-13-10(6-9)7-11(15)8-12(13)21(2,17)18/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 330.79 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).