1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene

C11H14ClNO5S — CID 80736609

IUPAC1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene
SMILESCC(C)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)CCCl)c1
InChIInChI=1S/C11H14ClNO5S/c1-8(2)18-10-5-9(13(14)15)6-11(7-10)19(16,17)4-3-12/h5-8H,3-4H2,1-2H3
InChIKeyFZOHBRJEAFXMDE-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.39
Rot. Bonds6

About 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene

1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene (PubChem CID 80736609) has the molecular formula C11H14ClNO5S and a molecular weight of 307.76 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene
PubChem CID80736609
Molecular FormulaC11H14ClNO5S
Molecular Weight307.76 g/mol
Exact Mass307.03
IUPAC Name1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene
SMILESCC(C)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)CCCl)c1
InChIInChI=1S/C11H14ClNO5S/c1-8(2)18-10-5-9(13(14)15)6-11(7-10)19(16,17)4-3-12/h5-8H,3-4H2,1-2H3
InChIKeyFZOHBRJEAFXMDE-UHFFFAOYSA-N
XLogP2.39
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.39
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

3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
CID 80743116
1-(3-chloropropylsulfonyl)-3-ethoxy-5-nitrobenzene
CID 80737819
2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride
CID 80743678
1-(3-chloropropylsulfonyl)-3-methyl-5-nitrobenzene
CID 112649405
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine
CID 80743431
1-(3-nitro-5-propan-2-yloxyphenyl)-3-propan-2-ylazetidin-3-ol
CID 80743561
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol
CID 80743413
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene?
The IUPAC name of 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene (CID 80736609) is 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene is CC(C)Oc1cc([N+](=O)[O-])cc(S(=O)(=O)CCCl)c1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene?
The InChIKey is FZOHBRJEAFXMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S/c1-8(2)18-10-5-9(13(14)15)6-11(7-10)19(16,17)4-3-12/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene?
1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene has a molecular weight of 307.76 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-3-nitro-5-propan-2-yloxybenzene is sourced from PubChem (CID 80736609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).