1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene

C14H13NO4S — CID 800082

IUPAC1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13NO4S/c1-11-2-8-14(9-3-11)20(18,19)10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
InChIKeyONALOSSDMHSJLB-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.88
Rot. Bonds4

About 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene

1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene (PubChem CID 800082) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
PubChem CID800082
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13NO4S/c1-11-2-8-14(9-3-11)20(18,19)10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
InChIKeyONALOSSDMHSJLB-UHFFFAOYSA-N
XLogP2.88
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.88
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

(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
CID 122480252
4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline
CID 81192616
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene (CID 800082) is 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene is Cc1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene?
The InChIKey is ONALOSSDMHSJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-11-2-8-14(9-3-11)20(18,19)10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene?
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene has a molecular weight of 291.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene is sourced from PubChem (CID 800082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).