1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene

C10H11ClFNO4S — CID 66138801

IUPAC1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene
SMILESCC(CCCl)S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClFNO4S/c1-7(2-3-11)18(16,17)10-5-8(12)4-9(6-10)13(14)15/h4-7H,2-3H2,1H3
InChIKeyRCJBSXJGRYUCNZ-UHFFFAOYSA-N
MW295.72 g/mol
LogP2.53
Rot. Bonds5

About 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene

1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene (PubChem CID 66138801) has the molecular formula C10H11ClFNO4S and a molecular weight of 295.72 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene
PubChem CID66138801
Molecular FormulaC10H11ClFNO4S
Molecular Weight295.72 g/mol
Exact Mass295.01
IUPAC Name1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene
SMILESCC(CCCl)S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClFNO4S/c1-7(2-3-11)18(16,17)10-5-8(12)4-9(6-10)13(14)15/h4-7H,2-3H2,1H3
InChIKeyRCJBSXJGRYUCNZ-UHFFFAOYSA-N
XLogP2.53
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 52.53
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-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine
CID 66136115
3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene
CID 66136563
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113273671
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine
CID 66280939
1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene
CID 114048097
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 112649665
1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene
CID 80736609
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene?
The IUPAC name of 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene (CID 66138801) is 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene?
The canonical SMILES for 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene is CC(CCCl)S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene?
The InChIKey is RCJBSXJGRYUCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4S/c1-7(2-3-11)18(16,17)10-5-8(12)4-9(6-10)13(14)15/h4-7H,2-3H2,1H3.
What are the key properties of 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene?
1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene has a molecular weight of 295.72 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene is sourced from PubChem (CID 66138801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).