1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene

C9H8Cl2FNO4S — CID 66126993

IUPAC1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1S(=O)(=O)CCCCl
InChIInChI=1S/C9H8Cl2FNO4S/c10-2-1-3-18(16,17)9-5-7(12)6(11)4-8(9)13(14)15/h4-5H,1-3H2
InChIKeyWBERDBONDQERJL-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.79
Rot. Bonds5

About 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene

1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene (PubChem CID 66126993) has the molecular formula C9H8Cl2FNO4S and a molecular weight of 316.14 g/mol. Its IUPAC name is 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene
PubChem CID66126993
Molecular FormulaC9H8Cl2FNO4S
Molecular Weight316.14 g/mol
Exact Mass314.95
IUPAC Name1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1S(=O)(=O)CCCCl
InChIInChI=1S/C9H8Cl2FNO4S/c10-2-1-3-18(16,17)9-5-7(12)6(11)4-8(9)13(14)15/h4-5H,1-3H2
InChIKeyWBERDBONDQERJL-UHFFFAOYSA-N
XLogP2.79
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.79
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

1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 66127657
1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene
CID 66102910
4-chloro-5-fluoro-2-nitrobenzenesulfonamide
CID 66077255
4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide
CID 66127438
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
CID 66128055
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
2-(5-chloro-2-nitrophenyl)sulfonylethanesulfonyl chloride
CID 115471997
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
4-bromo-1-(2-chloroethylsulfonyl)-2-nitrobenzene
CID 43446331

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene?
The IUPAC name of 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene (CID 66126993) is 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene?
The canonical SMILES for 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(F)cc1S(=O)(=O)CCCCl.
What is the InChIKey of 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene?
The InChIKey is WBERDBONDQERJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNO4S/c10-2-1-3-18(16,17)9-5-7(12)6(11)4-8(9)13(14)15/h4-5H,1-3H2.
What are the key properties of 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene?
1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene has a molecular weight of 316.14 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene is sourced from PubChem (CID 66126993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).