1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene

C12H16ClNO4S — CID 63203175

IUPAC1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
SMILESCCCC(Cl)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO4S/c1-3-4-10(13)7-9-5-6-11(19(2,17)18)8-12(9)14(15)16/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyJAGAZWYSKJYFJT-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.95
Rot. Bonds6

About 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene

1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene (PubChem CID 63203175) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
PubChem CID63203175
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
SMILESCCCC(Cl)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO4S/c1-3-4-10(13)7-9-5-6-11(19(2,17)18)8-12(9)14(15)16/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyJAGAZWYSKJYFJT-UHFFFAOYSA-N
XLogP2.95
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene?
The IUPAC name of 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene (CID 63203175) is 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene?
The canonical SMILES for 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene is CCCC(Cl)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene?
The InChIKey is JAGAZWYSKJYFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-3-4-10(13)7-9-5-6-11(19(2,17)18)8-12(9)14(15)16/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene?
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene has a molecular weight of 305.78 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene is sourced from PubChem (CID 63203175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).