[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate

C16H16N2O7S — CID 118151766

IUPAC[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1OC(c2ccccc2)O[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O7S/c17-26(21,22)23-10-14-15(12-8-4-5-9-13(12)18(19)20)25-16(24-14)11-6-2-1-3-7-11/h1-9,14-16H,10H2,(H2,17,21,22)/t14-,15-,16?/m0/s1
InChIKeyQXXREHAVUAFLBD-KSCSMHSMSA-N
MW380.38 g/mol
LogP1.97
Rot. Bonds6

About [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate

[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate (PubChem CID 118151766) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate.

Molecular Properties

Compound Name[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
PubChem CID118151766
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1OC(c2ccccc2)O[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O7S/c17-26(21,22)23-10-14-15(12-8-4-5-9-13(12)18(19)20)25-16(24-14)11-6-2-1-3-7-11/h1-9,14-16H,10H2,(H2,17,21,22)/t14-,15-,16?/m0/s1
InChIKeyQXXREHAVUAFLBD-KSCSMHSMSA-N
XLogP1.97
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate?
The IUPAC name of [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate (CID 118151766) is [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate.
What is the SMILES notation for [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate?
The canonical SMILES for [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1OC(c2ccccc2)O[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate?
The InChIKey is QXXREHAVUAFLBD-KSCSMHSMSA-N. The full InChI is InChI=1S/C16H16N2O7S/c17-26(21,22)23-10-14-15(12-8-4-5-9-13(12)18(19)20)25-16(24-14)11-6-2-1-3-7-11/h1-9,14-16H,10H2,(H2,17,21,22)/t14-,15-,16?/m0/s1.
What are the key properties of [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate?
[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate has a molecular weight of 380.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate is sourced from PubChem (CID 118151766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).