1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene

C10H10Cl2FNO4S — CID 66102910

IUPAC1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene
SMILESCC(CCl)CS(=O)(=O)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10Cl2FNO4S/c1-6(4-11)5-19(17,18)10-3-8(13)7(12)2-9(10)14(15)16/h2-3,6H,4-5H2,1H3
InChIKeyXUGKDSDOGNKNPZ-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.04
Rot. Bonds5

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

1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene (PubChem CID 66102910) has the molecular formula C10H10Cl2FNO4S and a molecular weight of 330.16 g/mol. Its IUPAC name is 1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene
PubChem CID66102910
Molecular FormulaC10H10Cl2FNO4S
Molecular Weight330.16 g/mol
Exact Mass328.97
IUPAC Name1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene
SMILESCC(CCl)CS(=O)(=O)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10Cl2FNO4S/c1-6(4-11)5-19(17,18)10-3-8(13)7(12)2-9(10)14(15)16/h2-3,6H,4-5H2,1H3
InChIKeyXUGKDSDOGNKNPZ-UHFFFAOYSA-N
XLogP3.04
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.04
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-chloro-4-(3-chloropropylsulfonyl)-2-fluoro-5-nitrobenzene
CID 66126993
4-chloro-5-fluoro-2-nitrobenzenesulfonamide
CID 66077255
2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene
CID 66106021
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
3-(4-chloro-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66079416
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
3-(4-chloro-5-fluoro-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 66078725
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene
CID 66103130
1-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpropan-2-amine
CID 66076700
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
CID 66128055

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene?
The IUPAC name of 1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene (CID 66102910) is 1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene?
The canonical SMILES for 1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene is CC(CCl)CS(=O)(=O)c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene?
The InChIKey is XUGKDSDOGNKNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2FNO4S/c1-6(4-11)5-19(17,18)10-3-8(13)7(12)2-9(10)14(15)16/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene?
1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene has a molecular weight of 330.16 g/mol, XLogP of 3.04, 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-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene is sourced from PubChem (CID 66102910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).