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

C15H13NO6S — CID 66791293

IUPAC3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NCCO3)c1
InChIInChI=1S/C15H13NO6S/c17-15(18)10-2-1-3-11(8-10)22-12-4-5-13-14(9-12)23(19,20)16-6-7-21-13/h1-5,8-9,16H,6-7H2,(H,17,18)
InChIKeyRVENDQBARXOQMM-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.85
Rot. Bonds3

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

3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid (PubChem CID 66791293) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid
PubChem CID66791293
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NCCO3)c1
InChIInChI=1S/C15H13NO6S/c17-15(18)10-2-1-3-11(8-10)22-12-4-5-13-14(9-12)23(19,20)16-6-7-21-13/h1-5,8-9,16H,6-7H2,(H,17,18)
InChIKeyRVENDQBARXOQMM-UHFFFAOYSA-N
XLogP1.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate
CID 66797975
8-chloro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 137386857
3-naphthalen-2-yloxybenzoic acid
CID 10587676
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
3-(1,3-benzodioxol-4-yloxy)benzoic acid
CID 57291744
3-(6-bromonaphthalen-2-yl)oxybenzoic acid
CID 63941501
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-phenoxybenzamide
CID 7669654
3-(4-cyclohexylphenoxy)benzoic acid
CID 15225599
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-phenoxybenzamide
CID 7671665
5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 67236197
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 62861962
(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122440187

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid?
The IUPAC name of 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid (CID 66791293) is 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid.
What is the SMILES notation for 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid?
The canonical SMILES for 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid is O=C(O)c1cccc(Oc2ccc3c(c2)S(=O)(=O)NCCO3)c1.
What is the InChIKey of 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid?
The InChIKey is RVENDQBARXOQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c17-15(18)10-2-1-3-11(8-10)22-12-4-5-13-14(9-12)23(19,20)16-6-7-21-13/h1-5,8-9,16H,6-7H2,(H,17,18).
What are the key properties of 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid?
3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid has a molecular weight of 335.34 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid is sourced from PubChem (CID 66791293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).