ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate

C17H17NO6S — CID 66797975

IUPACethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NCCO3)c1
InChIInChI=1S/C17H17NO6S/c1-2-22-17(19)12-4-3-5-13(10-12)24-14-6-7-15-16(11-14)25(20,21)18-8-9-23-15/h3-7,10-11,18H,2,8-9H2,1H3
InChIKeyBULYEFZHESRQRM-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.33
Rot. Bonds4

About ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate

ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate (PubChem CID 66797975) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate
PubChem CID66797975
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Nameethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate
SMILESCCOC(=O)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NCCO3)c1
InChIInChI=1S/C17H17NO6S/c1-2-22-17(19)12-4-3-5-13(10-12)24-14-6-7-15-16(11-14)25(20,21)18-8-9-23-15/h3-7,10-11,18H,2,8-9H2,1H3
InChIKeyBULYEFZHESRQRM-UHFFFAOYSA-N
XLogP2.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate with MolForge

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Related Compounds

3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid
CID 66791293
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
ethyl 3-(3,5-dichlorophenoxy)benzoate
CID 170871962
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
CID 66714636
CID 66714636
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 3-(2,3-dihydro-1,4-dioxin-5-yl)benzoate
CID 166351249
ethyl 3-[methylsulfonyl-(3-phenoxybenzoyl)amino]benzoate
CID 3727396
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate?
The IUPAC name of ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate (CID 66797975) is ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate.
What is the SMILES notation for ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate?
The canonical SMILES for ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate is CCOC(=O)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NCCO3)c1.
What is the InChIKey of ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate?
The InChIKey is BULYEFZHESRQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-2-22-17(19)12-4-3-5-13(10-12)24-14-6-7-15-16(11-14)25(20,21)18-8-9-23-15/h3-7,10-11,18H,2,8-9H2,1H3.
What are the key properties of ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate?
ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate has a molecular weight of 363.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate is sourced from PubChem (CID 66797975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).