4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid

C23H23ClO4S — CID 71419577

IUPAC4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCC=C(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C16H15ClO.C7H8O3S/c17-16-11-5-4-9-15(16)14(10-6-12-18)13-7-2-1-3-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7-11,18H,6,12H2;2-5H,1H3,(H,8,9,10)
InChIKeyLMWUVNXYWIVSKA-UHFFFAOYSA-N
MW430.95 g/mol
LogP5.40
Rot. Bonds5

About 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid

4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid (PubChem CID 71419577) has the molecular formula C23H23ClO4S and a molecular weight of 430.95 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid
PubChem CID71419577
Molecular FormulaC23H23ClO4S
Molecular Weight430.95 g/mol
Exact Mass430.10
IUPAC Name4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCC=C(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C16H15ClO.C7H8O3S/c17-16-11-5-4-9-15(16)14(10-6-12-18)13-7-2-1-3-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7-11,18H,6,12H2;2-5H,1H3,(H,8,9,10)
InChIKeyLMWUVNXYWIVSKA-UHFFFAOYSA-N
XLogP5.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid?
The IUPAC name of 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid (CID 71419577) is 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OCCC=C(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid?
The InChIKey is LMWUVNXYWIVSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO.C7H8O3S/c17-16-11-5-4-9-15(16)14(10-6-12-18)13-7-2-1-3-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7-11,18H,6,12H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid?
4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid has a molecular weight of 430.95 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71419577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).