2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid

C14H18O6S — CID 83037168

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid
SMILESCCCC(C(=O)O)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O6S/c1-2-4-13(14(15)16)21(17,18)10-5-6-11-12(9-10)20-8-3-7-19-11/h5-6,9,13H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyJDGKGXVTWBVXDV-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.87
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid (PubChem CID 83037168) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid
PubChem CID83037168
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid
SMILESCCCC(C(=O)O)S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O6S/c1-2-4-13(14(15)16)21(17,18)10-5-6-11-12(9-10)20-8-3-7-19-11/h5-6,9,13H,2-4,7-8H2,1H3,(H,15,16)
InChIKeyJDGKGXVTWBVXDV-UHFFFAOYSA-N
XLogP1.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylhexanamide
CID 95595327
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
CID 66165855
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanamide
CID 75403977
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
CID 82020953
(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide
CID 95270031
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647458
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-ethylbutan-2-amine
CID 64645474

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid (CID 83037168) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid is CCCC(C(=O)O)S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid?
The InChIKey is JDGKGXVTWBVXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-2-4-13(14(15)16)21(17,18)10-5-6-11-12(9-10)20-8-3-7-19-11/h5-6,9,13H,2-4,7-8H2,1H3,(H,15,16).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid has a molecular weight of 314.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanoic acid is sourced from PubChem (CID 83037168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).