2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid

C18H16N2O5S — CID 87889335

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2COc3ccc4nccnc4c3O2)c1
InChIInChI=1S/C18H16N2O5S/c1-11-2-5-16(26(21,22)23)12(8-11)9-13-10-24-15-4-3-14-17(18(15)25-13)20-7-6-19-14/h2-8,13H,9-10H2,1H3,(H,21,22,23)
InChIKeyARPNPAPVCPTCFF-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.57
Rot. Bonds3

About 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid

2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid (PubChem CID 87889335) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid
PubChem CID87889335
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2COc3ccc4nccnc4c3O2)c1
InChIInChI=1S/C18H16N2O5S/c1-11-2-5-16(26(21,22)23)12(8-11)9-13-10-24-15-4-3-14-17(18(15)25-13)20-7-6-19-14/h2-8,13H,9-10H2,1H3,(H,21,22,23)
InChIKeyARPNPAPVCPTCFF-UHFFFAOYSA-N
XLogP2.57
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid
CID 87987343
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158876
2-[[7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158878
2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637254
[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 12042423
2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637412
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid
CID 88700265

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid (CID 87889335) is 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC2COc3ccc4nccnc4c3O2)c1.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid?
The InChIKey is ARPNPAPVCPTCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-11-2-5-16(26(21,22)23)12(8-11)9-13-10-24-15-4-3-14-17(18(15)25-13)20-7-6-19-14/h2-8,13H,9-10H2,1H3,(H,21,22,23).
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid?
2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid has a molecular weight of 372.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87889335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).