3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene

C10H10ClF2NO4S — CID 66136563

IUPAC3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene
SMILESCC(CCCl)S(=O)(=O)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H10ClF2NO4S/c1-6(4-5-11)19(17,18)10-8(14(15)16)3-2-7(12)9(10)13/h2-3,6H,4-5H2,1H3
InChIKeyQTPURCZXZINCOB-UHFFFAOYSA-N
MW313.71 g/mol
LogP2.66
Rot. Bonds5

About 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene

3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene (PubChem CID 66136563) has the molecular formula C10H10ClF2NO4S and a molecular weight of 313.71 g/mol. Its IUPAC name is 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene.

Molecular Properties

Compound Name3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene
PubChem CID66136563
Molecular FormulaC10H10ClF2NO4S
Molecular Weight313.71 g/mol
Exact Mass313.00
IUPAC Name3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene
SMILESCC(CCCl)S(=O)(=O)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C10H10ClF2NO4S/c1-6(4-5-11)19(17,18)10-8(14(15)16)3-2-7(12)9(10)13/h2-3,6H,4-5H2,1H3
InChIKeyQTPURCZXZINCOB-UHFFFAOYSA-N
XLogP2.66
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 52.66
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-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene
CID 66138801
1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene
CID 114048097
2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine
CID 66280939
2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
CID 130153736
(1R)-1-(2,6-difluoro-3-nitrophenyl)ethanamine
CID 130623975
2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine
CID 66136115
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
CID 81189904
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene?
The IUPAC name of 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene (CID 66136563) is 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene.
What is the SMILES notation for 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene?
The canonical SMILES for 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene is CC(CCCl)S(=O)(=O)c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene?
The InChIKey is QTPURCZXZINCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NO4S/c1-6(4-5-11)19(17,18)10-8(14(15)16)3-2-7(12)9(10)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene?
3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene has a molecular weight of 313.71 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene is sourced from PubChem (CID 66136563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).