1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene

C8H8ClNO4S — CID 142190638

IUPAC1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
SMILESCS(=O)(=O)Cc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO4S/c1-15(13,14)5-6-3-2-4-7(9)8(6)10(11)12/h2-4H,5H2,1H3
InChIKeyLOWOARQXRGCUSU-UHFFFAOYSA-N
MW249.67 g/mol
LogP1.79
Rot. Bonds3

About 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene

1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene (PubChem CID 142190638) has the molecular formula C8H8ClNO4S and a molecular weight of 249.67 g/mol. Its IUPAC name is 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
PubChem CID142190638
Molecular FormulaC8H8ClNO4S
Molecular Weight249.67 g/mol
Exact Mass248.99
IUPAC Name1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
SMILESCS(=O)(=O)Cc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO4S/c1-15(13,14)5-6-3-2-4-7(9)8(6)10(11)12/h2-4H,5H2,1H3
InChIKeyLOWOARQXRGCUSU-UHFFFAOYSA-N
XLogP1.79
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-2-nitrophenyl)methanamine;hydrochloride
CID 155970925
1-(2-bromoethyl)-3-chloro-2-nitrobenzene
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1-chloro-3-(3-chloropropyl)-2-nitrobenzene
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3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
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N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
CID 91725539
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
(2,3-dinitrophenyl)methanesulfonamide
CID 90109286
2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
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1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
CID 104839007
(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
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2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline
CID 154749719

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene?
The IUPAC name of 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene (CID 142190638) is 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene.
What is the SMILES notation for 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene?
The canonical SMILES for 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene is CS(=O)(=O)Cc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene?
The InChIKey is LOWOARQXRGCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4S/c1-15(13,14)5-6-3-2-4-7(9)8(6)10(11)12/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene?
1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene has a molecular weight of 249.67 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene is sourced from PubChem (CID 142190638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).