4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid

C23H22Cl2O4S — CID 71419576

IUPAC4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2O.C7H8O3S/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,19H,1,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyDMUCQEBSLPAPFD-UHFFFAOYSA-N
MW465.40 g/mol
LogP6.05
Rot. Bonds5

About 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid

4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid (PubChem CID 71419576) has the molecular formula C23H22Cl2O4S and a molecular weight of 465.40 g/mol. Its IUPAC name is 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid
PubChem CID71419576
Molecular FormulaC23H22Cl2O4S
Molecular Weight465.40 g/mol
Exact Mass464.06
IUPAC Name4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2O.C7H8O3S/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,19H,1,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyDMUCQEBSLPAPFD-UHFFFAOYSA-N
XLogP6.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 56.05
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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Related Compounds

4-(2-chlorophenyl)-4-phenylbut-3-en-1-ol;4-methylbenzenesulfonic acid
CID 71419577
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
4-methylbenzenesulfonic acid;5-methylhex-4-en-1-ol
CID 71392567
4-methylbenzenesulfonic acid
CID 157221593
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CID 134109979
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CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-chlorobenzenesulfonic acid;methylsulfanylmethane
CID 175442785
benzene;4-chlorobenzenesulfonic acid
CID 159988924

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid?
The IUPAC name of 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid (CID 71419576) is 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OCCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid?
The InChIKey is DMUCQEBSLPAPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O.C7H8O3S/c17-14-7-3-12(4-8-14)16(2-1-11-19)13-5-9-15(18)10-6-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,19H,1,11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid?
4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid has a molecular weight of 465.40 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-chlorophenyl)but-3-en-1-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71419576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).