(4-nitrophenyl)methyl 4-methylbenzenesulfonate

C14H13NO5S — CID 20519

IUPAC(4-nitrophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13NO5S/c1-11-2-8-14(9-3-11)21(18,19)20-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
InChIKeyQXTKWWMLNUQOLB-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.81
Rot. Bonds5

About (4-nitrophenyl)methyl 4-methylbenzenesulfonate

(4-nitrophenyl)methyl 4-methylbenzenesulfonate (PubChem CID 20519) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-methylbenzenesulfonate
PubChem CID20519
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Name(4-nitrophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13NO5S/c1-11-2-8-14(9-3-11)21(18,19)20-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
InChIKeyQXTKWWMLNUQOLB-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-nitrophenyl)methyl 4-methylbenzenesulfonate (CID 20519) is (4-nitrophenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-nitrophenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is QXTKWWMLNUQOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-11-2-8-14(9-3-11)21(18,19)20-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 4-methylbenzenesulfonate?
(4-nitrophenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 307.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 20519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).