[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate

C19H17NO5S — CID 12042423

IUPAC[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc4ncccc4c3O2)cc1
InChIInChI=1S/C19H17NO5S/c1-13-4-6-15(7-5-13)26(21,22)24-12-14-11-23-18-9-8-17-16(19(18)25-14)3-2-10-20-17/h2-10,14H,11-12H2,1H3/t14-/m1/s1
InChIKeyBYZDSXGYKFQCAJ-CQSZACIVSA-N
MW371.41 g/mol
LogP3.09
Rot. Bonds4

About [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 12042423) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID12042423
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2COc3ccc4ncccc4c3O2)cc1
InChIInChI=1S/C19H17NO5S/c1-13-4-6-15(7-5-13)26(21,22)24-12-14-11-23-18-9-8-17-16(19(18)25-14)3-2-10-20-17/h2-10,14H,11-12H2,1H3/t14-/m1/s1
InChIKeyBYZDSXGYKFQCAJ-CQSZACIVSA-N
XLogP3.09
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 11280604
[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate
CID 11245807
(8-methyl-9-oxido-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-9-ium-2-yl)methyl 4-methylbenzenesulfonate
CID 10201106
[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 87955105
[(3R)-5,6-diamino-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 11302542
[6-amino-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87781178
[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756379
[(8R)-2-ethyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-8-yl]methyl 4-methylbenzenesulfonate
CID 86586538
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 54071671
[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586528

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate (CID 12042423) is [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2COc3ccc4ncccc4c3O2)cc1.
What is the InChIKey of [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is BYZDSXGYKFQCAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-13-4-6-15(7-5-13)26(21,22)24-12-14-11-23-18-9-8-17-16(19(18)25-14)3-2-10-20-17/h2-10,14H,11-12H2,1H3/t14-/m1/s1.
What are the key properties of [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate?
[(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 371.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 12042423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).