nitromethylsulfonylcyclohexane

C7H13NO4S — CID 6919128

IUPACnitromethylsulfonylcyclohexane
SMILESO=[N+]([O-])CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C7H13NO4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyOLSUJFHCRDORSW-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.97
Rot. Bonds3

About nitromethylsulfonylcyclohexane

nitromethylsulfonylcyclohexane (PubChem CID 6919128) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is nitromethylsulfonylcyclohexane.

Molecular Properties

Compound Namenitromethylsulfonylcyclohexane
PubChem CID6919128
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Namenitromethylsulfonylcyclohexane
SMILESO=[N+]([O-])CS(=O)(=O)C1CCCCC1
InChIInChI=1S/C7H13NO4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyOLSUJFHCRDORSW-UHFFFAOYSA-N
XLogP0.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 nitromethylsulfonylcyclohexane?
The IUPAC name of nitromethylsulfonylcyclohexane (CID 6919128) is nitromethylsulfonylcyclohexane.
What is the SMILES notation for nitromethylsulfonylcyclohexane?
The canonical SMILES for nitromethylsulfonylcyclohexane is O=[N+]([O-])CS(=O)(=O)C1CCCCC1.
What is the InChIKey of nitromethylsulfonylcyclohexane?
The InChIKey is OLSUJFHCRDORSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of nitromethylsulfonylcyclohexane?
nitromethylsulfonylcyclohexane has a molecular weight of 207.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitromethylsulfonylcyclohexane is sourced from PubChem (CID 6919128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).