cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate

C14H17NO6S — CID 151404374

IUPACcyclohexyl 2-(benzenesulfonyl)-2-nitroacetate
SMILESO=C(OC1CCCCC1)C([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO6S/c16-14(21-11-7-3-1-4-8-11)13(15(17)18)22(19,20)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2
InChIKeyOXEJFVCPOSELTB-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.94
Rot. Bonds5

About cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate

cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate (PubChem CID 151404374) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate.

Molecular Properties

Compound Namecyclohexyl 2-(benzenesulfonyl)-2-nitroacetate
PubChem CID151404374
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namecyclohexyl 2-(benzenesulfonyl)-2-nitroacetate
SMILESO=C(OC1CCCCC1)C([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H17NO6S/c16-14(21-11-7-3-1-4-8-11)13(15(17)18)22(19,20)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2
InChIKeyOXEJFVCPOSELTB-UHFFFAOYSA-N
XLogP1.94
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate?
The IUPAC name of cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate (CID 151404374) is cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate.
What is the SMILES notation for cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate?
The canonical SMILES for cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate is O=C(OC1CCCCC1)C([N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate?
The InChIKey is OXEJFVCPOSELTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-14(21-11-7-3-1-4-8-11)13(15(17)18)22(19,20)12-9-5-2-6-10-12/h2,5-6,9-11,13H,1,3-4,7-8H2.
What are the key properties of cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate?
cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate has a molecular weight of 327.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(benzenesulfonyl)-2-nitroacetate is sourced from PubChem (CID 151404374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).