1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene

C14H13NO6S2 — CID 13256966

IUPAC1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13NO6S2/c1-22(18,19)14-9-12(15(16)17)8-7-11(14)10-23(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyPOERHZDHQVKDLX-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.97
Rot. Bonds5

About 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene

1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene (PubChem CID 13256966) has the molecular formula C14H13NO6S2 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
PubChem CID13256966
Molecular FormulaC14H13NO6S2
Molecular Weight355.39 g/mol
Exact Mass355.02
IUPAC Name1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H13NO6S2/c1-22(18,19)14-9-12(15(16)17)8-7-11(14)10-23(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyPOERHZDHQVKDLX-UHFFFAOYSA-N
XLogP1.97
TPSA111.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene
CID 101485140
2-(2,4-dichlorophenyl)-1-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethanone
CID 158200674
5-nitro-N-phenyl-2-propylbenzenesulfonamide
CID 71431777
1,2,3-trimethoxy-5-[(Z)-2-[2-[(4-nitrophenyl)sulfonylmethyl]phenyl]ethenyl]benzene
CID 158675988
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
4-nitro-2-(5-nitro-2-phenylphenyl)sulfonyl-1-phenylbenzene
CID 141390803
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
N-[2-(methoxymethyl)-4-nitrophenyl]benzenesulfonamide
CID 122158378
N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
CID 133462501

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene?
The IUPAC name of 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene (CID 13256966) is 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene.
What is the SMILES notation for 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene?
The canonical SMILES for 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene is CS(=O)(=O)c1cc([N+](=O)[O-])ccc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene?
The InChIKey is POERHZDHQVKDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S2/c1-22(18,19)14-9-12(15(16)17)8-7-11(14)10-23(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene?
1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene has a molecular weight of 355.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonylmethyl)-2-methylsulfonyl-4-nitrobenzene is sourced from PubChem (CID 13256966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).