[2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate

C20H17NO5S — CID 607636

IUPAC[2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate
SMILESCc1ccc(-c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2)cc1
InChIInChI=1S/C20H17NO5S/c1-14-3-5-16(6-4-14)17-7-12-20(15(2)13-17)26-27(24,25)19-10-8-18(9-11-19)21(22)23/h3-13H,1-2H3
InChIKeyDHYDPWBZYIWQST-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.65
Rot. Bonds5

About [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate

[2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate (PubChem CID 607636) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate
PubChem CID607636
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name[2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate
SMILESCc1ccc(-c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2)cc1
InChIInChI=1S/C20H17NO5S/c1-14-3-5-16(6-4-14)17-7-12-20(15(2)13-17)26-27(24,25)19-10-8-18(9-11-19)21(22)23/h3-13H,1-2H3
InChIKeyDHYDPWBZYIWQST-UHFFFAOYSA-N
XLogP4.65
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.65
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 [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate (CID 607636) is [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate is Cc1ccc(-c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C)c2)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate?
The InChIKey is DHYDPWBZYIWQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-14-3-5-16(6-4-14)17-7-12-20(15(2)13-17)26-27(24,25)19-10-8-18(9-11-19)21(22)23/h3-13H,1-2H3.
What are the key properties of [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate?
[2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate has a molecular weight of 383.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylphenyl)phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 607636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).