1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene

C9H10ClNO5S — CID 22280826

IUPAC1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
SMILESCC(COS(=O)(=O)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO5S/c1-7(6-16-17(10,14)15)8-4-2-3-5-9(8)11(12)13/h2-5,7H,6H2,1H3
InChIKeyZABQZRBFVGORBP-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.20
Rot. Bonds5

About 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene

1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene (PubChem CID 22280826) has the molecular formula C9H10ClNO5S and a molecular weight of 279.70 g/mol. Its IUPAC name is 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
PubChem CID22280826
Molecular FormulaC9H10ClNO5S
Molecular Weight279.70 g/mol
Exact Mass279.00
IUPAC Name1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
SMILESCC(COS(=O)(=O)Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO5S/c1-7(6-16-17(10,14)15)8-4-2-3-5-9(8)11(12)13/h2-5,7H,6H2,1H3
InChIKeyZABQZRBFVGORBP-UHFFFAOYSA-N
XLogP2.20
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene
CID 69497659
(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097
1-(2-nitrophenyl)ethyl hydrogen sulfate
CID 51034596
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
CID 156593970
CID 156593970
[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate
CID 46852857
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
2-(2-nitrophenyl)propyl N-heptoxycarbamate
CID 59030225
trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide
CID 10813034
1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 64629572

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene?
The IUPAC name of 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene (CID 22280826) is 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene.
What is the SMILES notation for 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene?
The canonical SMILES for 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene is CC(COS(=O)(=O)Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene?
The InChIKey is ZABQZRBFVGORBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO5S/c1-7(6-16-17(10,14)15)8-4-2-3-5-9(8)11(12)13/h2-5,7H,6H2,1H3.
What are the key properties of 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene?
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene has a molecular weight of 279.70 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene is sourced from PubChem (CID 22280826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).