[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate

C17H19NO6S — CID 86586357

IUPAC[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1cc2c(cc1N)O[C@H](COS(=O)(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C17H19NO6S/c1-11-3-5-13(6-4-11)25(19,20)23-10-12-9-22-16-8-15(21-2)14(18)7-17(16)24-12/h3-8,12H,9-10,18H2,1-2H3/t12-/m0/s1
InChIKeyWHPNUJLSOTWGGP-LBPRGKRZSA-N
MW365.41 g/mol
LogP2.13
Rot. Bonds5

About [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86586357) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86586357
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1cc2c(cc1N)O[C@H](COS(=O)(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C17H19NO6S/c1-11-3-5-13(6-4-11)25(19,20)23-10-12-9-22-16-8-15(21-2)14(18)7-17(16)24-12/h3-8,12H,9-10,18H2,1-2H3/t12-/m0/s1
InChIKeyWHPNUJLSOTWGGP-LBPRGKRZSA-N
XLogP2.13
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate
CID 19079037
[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 87955105
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 2-methylbenzenesulfonate
CID 143885464
[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate
CID 11245807
[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756379
[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 11280604

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate (CID 86586357) is [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate is COc1cc2c(cc1N)O[C@H](COS(=O)(=O)c1ccc(C)cc1)CO2.
What is the InChIKey of [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WHPNUJLSOTWGGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-11-3-5-13(6-4-11)25(19,20)23-10-12-9-22-16-8-15(21-2)14(18)7-17(16)24-12/h3-8,12H,9-10,18H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 365.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86586357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).