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

C10H11ClFNO5S — CID 66127657

IUPAC1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene
SMILESCOc1cc(S(=O)(=O)CCCCl)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11ClFNO5S/c1-18-9-6-10(19(16,17)4-2-3-11)8(13(14)15)5-7(9)12/h5-6H,2-4H2,1H3
InChIKeyWVKKMVZOXNOHAA-UHFFFAOYSA-N
MW311.72 g/mol
LogP2.15
Rot. Bonds6

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

1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene (PubChem CID 66127657) has the molecular formula C10H11ClFNO5S and a molecular weight of 311.72 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene
PubChem CID66127657
Molecular FormulaC10H11ClFNO5S
Molecular Weight311.72 g/mol
Exact Mass311.00
IUPAC Name1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene
SMILESCOc1cc(S(=O)(=O)CCCCl)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H11ClFNO5S/c1-18-9-6-10(19(16,17)4-2-3-11)8(13(14)15)5-7(9)12/h5-6H,2-4H2,1H3
InChIKeyWVKKMVZOXNOHAA-UHFFFAOYSA-N
XLogP2.15
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63598332
4-(3-chloropropylsulfonyl)-3-nitrobenzenesulfonamide
CID 66127438
1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
3-[(4-fluoro-5-methoxy-2-nitrophenoxy)methyl]pentan-3-amine
CID 64573421
3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
CID 66115176
1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63599420
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-methoxypropan-2-ol
CID 63600107
1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
CID 61057806
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene (CID 66127657) is 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene is COc1cc(S(=O)(=O)CCCCl)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene?
The InChIKey is WVKKMVZOXNOHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO5S/c1-18-9-6-10(19(16,17)4-2-3-11)8(13(14)15)5-7(9)12/h5-6H,2-4H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene?
1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene has a molecular weight of 311.72 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene is sourced from PubChem (CID 66127657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).