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

C13H13ClO5S — CID 18319507

IUPACethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(S(=O)(=O)Cl)c2OCC1
InChIInChI=1S/C13H13ClO5S/c1-2-18-13(15)10-6-7-19-12-9(8-10)4-3-5-11(12)20(14,16)17/h3-5,8H,2,6-7H2,1H3
InChIKeyYSKLQGISTZXYPR-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.34
Rot. Bonds3

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

ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 18319507) has the molecular formula C13H13ClO5S and a molecular weight of 316.76 g/mol. Its IUPAC name is ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID18319507
Molecular FormulaC13H13ClO5S
Molecular Weight316.76 g/mol
Exact Mass316.02
IUPAC Nameethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cccc(S(=O)(=O)Cl)c2OCC1
InChIInChI=1S/C13H13ClO5S/c1-2-18-13(15)10-6-7-19-12-9(8-10)4-3-5-11(12)20(14,16)17/h3-5,8H,2,6-7H2,1H3
InChIKeyYSKLQGISTZXYPR-UHFFFAOYSA-N
XLogP2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 18319507) is ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cccc(S(=O)(=O)Cl)c2OCC1.
What is the InChIKey of ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is YSKLQGISTZXYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5S/c1-2-18-13(15)10-6-7-19-12-9(8-10)4-3-5-11(12)20(14,16)17/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 316.76 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-chlorosulfonyl-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 18319507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).