[4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate

C17H18O4S — CID 19739351

IUPAC[4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CCCC=O)cc2)cc1
InChIInChI=1S/C17H18O4S/c1-14-5-11-17(12-6-14)22(19,20)21-16-9-7-15(8-10-16)4-2-3-13-18/h5-13H,2-4H2,1H3
InChIKeyDWMFEPAYIWOLNP-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.28
Rot. Bonds7

About [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate

[4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 19739351) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate
PubChem CID19739351
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name[4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(CCCC=O)cc2)cc1
InChIInChI=1S/C17H18O4S/c1-14-5-11-17(12-6-14)22(19,20)21-16-9-7-15(8-10-16)4-2-3-13-18/h5-13H,2-4H2,1H3
InChIKeyDWMFEPAYIWOLNP-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(4-oxobutyl)phenyl] 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 [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate (CID 19739351) is [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(CCCC=O)cc2)cc1.
What is the InChIKey of [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is DWMFEPAYIWOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-14-5-11-17(12-6-14)22(19,20)21-16-9-7-15(8-10-16)4-2-3-13-18/h5-13H,2-4H2,1H3.
What are the key properties of [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate?
[4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 318.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxobutyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19739351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).