[6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

C27H27NO7S — CID 173247589

IUPAC[6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COc3ccc(C=CCNC(=O)OCc4ccccc4)cc3O2)cc1
InChIInChI=1S/C27H27NO7S/c1-20-9-12-24(13-10-20)36(30,31)34-19-23-18-32-25-14-11-21(16-26(25)35-23)8-5-15-28-27(29)33-17-22-6-3-2-4-7-22/h2-14,16,23H,15,17-19H2,1H3,(H,28,29)
InChIKeyLFOXLWDSQHHMJK-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.48
Rot. Bonds9

About [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

[6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 173247589) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID173247589
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Name[6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COc3ccc(C=CCNC(=O)OCc4ccccc4)cc3O2)cc1
InChIInChI=1S/C27H27NO7S/c1-20-9-12-24(13-10-20)36(30,31)34-19-23-18-32-25-14-11-21(16-26(25)35-23)8-5-15-28-27(29)33-17-22-6-3-2-4-7-22/h2-14,16,23H,15,17-19H2,1H3,(H,28,29)
InChIKeyLFOXLWDSQHHMJK-UHFFFAOYSA-N
XLogP4.48
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate
CID 169471613
benzyl N-[3-(3-oxo-1H-2-benzofuran-5-yl)prop-2-enyl]carbamate
CID 169471776
benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
CID 169472440
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 86586357
benzyl N-[3-(5-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169471077

Frequently Asked Questions

What is the IUPAC name of [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate (CID 173247589) is [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COc3ccc(C=CCNC(=O)OCc4ccccc4)cc3O2)cc1.
What is the InChIKey of [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LFOXLWDSQHHMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-20-9-12-24(13-10-20)36(30,31)34-19-23-18-32-25-14-11-21(16-26(25)35-23)8-5-15-28-27(29)33-17-22-6-3-2-4-7-22/h2-14,16,23H,15,17-19H2,1H3,(H,28,29).
What are the key properties of [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate?
[6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 509.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 173247589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).