2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene

C11H14ClNO4S — CID 66106021

IUPAC2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H14ClNO4S/c1-8(6-12)7-18(16,17)11-5-10(13(14)15)4-3-9(11)2/h3-5,8H,6-7H2,1-2H3
InChIKeyHESYMLGXAFOWLR-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.55
Rot. Bonds5

About 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene

2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene (PubChem CID 66106021) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene
PubChem CID66106021
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H14ClNO4S/c1-8(6-12)7-18(16,17)11-5-10(13(14)15)4-3-9(11)2/h3-5,8H,6-7H2,1-2H3
InChIKeyHESYMLGXAFOWLR-UHFFFAOYSA-N
XLogP2.55
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.55
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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Related Compounds

2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene
CID 66102910
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene?
The IUPAC name of 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene (CID 66106021) is 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)CC(C)CCl.
What is the InChIKey of 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene?
The InChIKey is HESYMLGXAFOWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-8(6-12)7-18(16,17)11-5-10(13(14)15)4-3-9(11)2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene?
2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene has a molecular weight of 291.76 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene is sourced from PubChem (CID 66106021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).