3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate

C17H19NO5S — CID 5063291

IUPAC3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-12-4-10-17(11-5-12)24(21,22)23-14(3)13(2)15-6-8-16(9-7-15)18(19)20/h4-11,13-14H,1-3H3
InChIKeyKDAJYOXGEHWABT-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.80
Rot. Bonds6

About 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate

3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate (PubChem CID 5063291) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate
PubChem CID5063291
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)C(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-12-4-10-17(11-5-12)24(21,22)23-14(3)13(2)15-6-8-16(9-7-15)18(19)20/h4-11,13-14H,1-3H3
InChIKeyKDAJYOXGEHWABT-UHFFFAOYSA-N
XLogP3.80
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.80
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'}

Analyze 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate (CID 5063291) is 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)C(C)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate?
The InChIKey is KDAJYOXGEHWABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-4-10-17(11-5-12)24(21,22)23-14(3)13(2)15-6-8-16(9-7-15)18(19)20/h4-11,13-14H,1-3H3.
What are the key properties of 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate?
3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate has a molecular weight of 349.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 5063291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).