(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate

C15H15NO5S — CID 122480252

IUPAC(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
SMILESCc1ccc(CS(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15NO5S/c1-12-2-4-14(5-3-12)11-22(19,20)21-10-13-6-8-15(9-7-13)16(17)18/h2-9H,10-11H2,1H3
InChIKeyTXTXAVAHGGACSU-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.95
Rot. Bonds6

About (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate

(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate (PubChem CID 122480252) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
PubChem CID122480252
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate
SMILESCc1ccc(CS(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H15NO5S/c1-12-2-4-14(5-3-12)11-22(19,20)21-10-13-6-8-15(9-7-13)16(17)18/h2-9H,10-11H2,1H3
InChIKeyTXTXAVAHGGACSU-UHFFFAOYSA-N
XLogP2.95
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
hydroxy-[(4-nitrophenyl)methoxy]-oxo-selanylidene-λ6-sulfane
CID 90477499
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline
CID 81192616
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
1-tert-butylsulfonyl-4-methylbenzene;1-tert-butylsulfonyl-4-nitrobenzene
CID 159921460
(4-methylphenyl)methyl methanesulfonate
CID 22896234

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate?
The IUPAC name of (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate (CID 122480252) is (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate.
What is the SMILES notation for (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate?
The canonical SMILES for (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate is Cc1ccc(CS(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate?
The InChIKey is TXTXAVAHGGACSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-12-2-4-14(5-3-12)11-22(19,20)21-10-13-6-8-15(9-7-13)16(17)18/h2-9H,10-11H2,1H3.
What are the key properties of (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate?
(4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate has a molecular weight of 321.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4-methylphenyl)methanesulfonate is sourced from PubChem (CID 122480252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).