1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride

C15H15ClN2O6S — CID 160906769

IUPAC1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
SMILESCCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CS(=O)(=O)Cl
InChIInChI=1S/C8H9NO2.C7H6ClNO4S/c1-2-7-5-3-4-6-8(7)9(10)11;8-14(12,13)5-6-3-1-2-4-7(6)9(10)11/h3-6H,2H2,1H3;1-4H,5H2
InChIKeySQGCGSQXAZRNOL-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.82
Rot. Bonds5

About 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride

1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride (PubChem CID 160906769) has the molecular formula C15H15ClN2O6S and a molecular weight of 386.81 g/mol. Its IUPAC name is 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride.

Molecular Properties

Compound Name1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
PubChem CID160906769
Molecular FormulaC15H15ClN2O6S
Molecular Weight386.81 g/mol
Exact Mass386.03
IUPAC Name1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
SMILESCCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CS(=O)(=O)Cl
InChIInChI=1S/C8H9NO2.C7H6ClNO4S/c1-2-7-5-3-4-6-8(7)9(10)11;8-14(12,13)5-6-3-1-2-4-7(6)9(10)11/h3-6H,2H2,1H3;1-4H,5H2
InChIKeySQGCGSQXAZRNOL-UHFFFAOYSA-N
XLogP3.82
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.82
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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Related Compounds

N-[2-(dimethylamino)phenyl]-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522296
2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
CID 107334851
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
4-[(2-nitrophenyl)methylsulfonyl]aniline
CID 61368787
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
N-(5-chloro-2-pyridinyl)-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522273
methanol;(2-nitrophenyl)methanol
CID 70046885
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride?
The IUPAC name of 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride (CID 160906769) is 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride.
What is the SMILES notation for 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride?
The canonical SMILES for 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride is CCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CS(=O)(=O)Cl.
What is the InChIKey of 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride?
The InChIKey is SQGCGSQXAZRNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C7H6ClNO4S/c1-2-7-5-3-4-6-8(7)9(10)11;8-14(12,13)5-6-3-1-2-4-7(6)9(10)11/h3-6H,2H2,1H3;1-4H,5H2.
What are the key properties of 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride?
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride has a molecular weight of 386.81 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride is sourced from PubChem (CID 160906769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).