2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid

C34H30O6S — CID 57029763

IUPAC2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(O)CC(c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C34H30O6S/c1-24-12-21-34(41(36,37)38)32(22-24)33(35)23-31(25-13-17-29(18-14-25)39-27-8-4-2-5-9-27)26-15-19-30(20-16-26)40-28-10-6-3-7-11-28/h2-22,31,33,35H,23H2,1H3,(H,36,37,38)
InChIKeyZNLYTHJIKLFBCM-UHFFFAOYSA-N
MW566.68 g/mol
LogP8.08
Rot. Bonds10

About 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid

2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid (PubChem CID 57029763) has the molecular formula C34H30O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid
PubChem CID57029763
Molecular FormulaC34H30O6S
Molecular Weight566.68 g/mol
Exact Mass566.18
IUPAC Name2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(O)CC(c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C34H30O6S/c1-24-12-21-34(41(36,37)38)32(22-24)33(35)23-31(25-13-17-29(18-14-25)39-27-8-4-2-5-9-27)26-15-19-30(20-16-26)40-28-10-6-3-7-11-28/h2-22,31,33,35H,23H2,1H3,(H,36,37,38)
InChIKeyZNLYTHJIKLFBCM-UHFFFAOYSA-N
XLogP8.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid (CID 57029763) is 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C(O)CC(c2ccc(Oc3ccccc3)cc2)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid?
The InChIKey is ZNLYTHJIKLFBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6S/c1-24-12-21-34(41(36,37)38)32(22-24)33(35)23-31(25-13-17-29(18-14-25)39-27-8-4-2-5-9-27)26-15-19-30(20-16-26)40-28-10-6-3-7-11-28/h2-22,31,33,35H,23H2,1H3,(H,36,37,38).
What are the key properties of 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid?
2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid has a molecular weight of 566.68 g/mol, XLogP of 8.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3,3-bis(4-phenoxyphenyl)propyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 57029763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).