4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol

C11H14N4O6S — CID 171880422

IUPAC4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
SMILESCS(=O)(=O)c1ccc(C(O)C(O)CCN=[N+]=[N-])c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O6S/c1-22(20,21)7-2-3-8(9(6-7)15(18)19)11(17)10(16)4-5-13-14-12/h2-3,6,10-11,16-17H,4-5H2,1H3
InChIKeyZOCQRPNYDBZFPH-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.09
Rot. Bonds7

About 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol

4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol (PubChem CID 171880422) has the molecular formula C11H14N4O6S and a molecular weight of 330.32 g/mol. Its IUPAC name is 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
PubChem CID171880422
Molecular FormulaC11H14N4O6S
Molecular Weight330.32 g/mol
Exact Mass330.06
IUPAC Name4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
SMILESCS(=O)(=O)c1ccc(C(O)C(O)CCN=[N+]=[N-])c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O6S/c1-22(20,21)7-2-3-8(9(6-7)15(18)19)11(17)10(16)4-5-13-14-12/h2-3,6,10-11,16-17H,4-5H2,1H3
InChIKeyZOCQRPNYDBZFPH-UHFFFAOYSA-N
XLogP1.09
TPSA166.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
CID 171880368
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
CID 171880630
4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
CID 171880557

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol (CID 171880422) is 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol is CS(=O)(=O)c1ccc(C(O)C(O)CCN=[N+]=[N-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol?
The InChIKey is ZOCQRPNYDBZFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O6S/c1-22(20,21)7-2-3-8(9(6-7)15(18)19)11(17)10(16)4-5-13-14-12/h2-3,6,10-11,16-17H,4-5H2,1H3.
What are the key properties of 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol?
4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol has a molecular weight of 330.32 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171880422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).