[4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate

C20H25NO6S — CID 155451406

IUPAC[4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate
SMILESCONc1ccc(OC(=O)OCc2ccc(OSOCC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25NO6S/c1-20(2,3)14-25-28-27-18-9-5-15(6-10-18)13-24-19(22)26-17-11-7-16(8-12-17)21-23-4/h5-12,21H,13-14H2,1-4H3
InChIKeyDWUUWVUYVKSCJF-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.38
Rot. Bonds9

About [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate

[4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate (PubChem CID 155451406) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate
PubChem CID155451406
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name[4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate
SMILESCONc1ccc(OC(=O)OCc2ccc(OSOCC(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25NO6S/c1-20(2,3)14-25-28-27-18-9-5-15(6-10-18)13-24-19(22)26-17-11-7-16(8-12-17)21-23-4/h5-12,21H,13-14H2,1-4H3
InChIKeyDWUUWVUYVKSCJF-UHFFFAOYSA-N
XLogP5.38
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate
CID 178111550
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
[4-(prop-2-enoxycarbonyloxymethyl)phenyl] prop-2-enyl carbonate
CID 66614557
benzyl (4-methylphenyl) carbonate
CID 118690287
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
[4-[2-[4-[4-(methoxymethyl)phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] [4-(methoxymethyl)phenyl] carbonate
CID 59205641
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]methyl methyl carbonate;methane;[4-[2-[4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] phenyl carbonate
CID 158116002
(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate
CID 143690865
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate?
The IUPAC name of [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate (CID 155451406) is [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate.
What is the SMILES notation for [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate?
The canonical SMILES for [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate is CONc1ccc(OC(=O)OCc2ccc(OSOCC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate?
The InChIKey is DWUUWVUYVKSCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-20(2,3)14-25-28-27-18-9-5-15(6-10-18)13-24-19(22)26-17-11-7-16(8-12-17)21-23-4/h5-12,21H,13-14H2,1-4H3.
What are the key properties of [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate?
[4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate has a molecular weight of 407.49 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropoxysulfanyloxy)phenyl]methyl [4-(methoxyamino)phenyl] carbonate is sourced from PubChem (CID 155451406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).