1-cyclopropylsulfonyl-4-nitro-2-propylbenzene

C12H15NO4S — CID 118098678

IUPAC1-cyclopropylsulfonyl-4-nitro-2-propylbenzene
SMILESCCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C12H15NO4S/c1-2-3-9-8-10(13(14)15)4-7-12(9)18(16,17)11-5-6-11/h4,7-8,11H,2-3,5-6H2,1H3
InChIKeyLHRAIWIVHTXAKM-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.48
Rot. Bonds5

About 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene

1-cyclopropylsulfonyl-4-nitro-2-propylbenzene (PubChem CID 118098678) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-nitro-2-propylbenzene
PubChem CID118098678
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-cyclopropylsulfonyl-4-nitro-2-propylbenzene
SMILESCCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C12H15NO4S/c1-2-3-9-8-10(13(14)15)4-7-12(9)18(16,17)11-5-6-11/h4,7-8,11H,2-3,5-6H2,1H3
InChIKeyLHRAIWIVHTXAKM-UHFFFAOYSA-N
XLogP2.48
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.48
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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Related Compounds

1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene
CID 167436707
4-nitro-2-propylaniline
CID 21492038
(4-nitro-2-propylphenyl)methanamine
CID 152751762
4-nitro-2-propylbenzoyl bromide
CID 22920954
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
4-nitro-N-phenyl-2-propylaniline
CID 20559831
5-nitro-N-phenyl-2-propylbenzenesulfonamide
CID 71431777
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872
2-(2-bromoethyl)-4-nitrobenzenesulfonamide
CID 150508996

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene?
The IUPAC name of 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene (CID 118098678) is 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene?
The canonical SMILES for 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene is CCCc1cc([N+](=O)[O-])ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene?
The InChIKey is LHRAIWIVHTXAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-3-9-8-10(13(14)15)4-7-12(9)18(16,17)11-5-6-11/h4,7-8,11H,2-3,5-6H2,1H3.
What are the key properties of 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene?
1-cyclopropylsulfonyl-4-nitro-2-propylbenzene has a molecular weight of 269.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-nitro-2-propylbenzene is sourced from PubChem (CID 118098678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).