5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid

C31H32O5S — CID 19033657

IUPAC5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid
SMILESCC(Oc1ccc(C(C)(C)c2ccc(O)cc2S(=O)(=O)O)cc1)c1ccc(C(C)c2ccccc2)cc1
InChIInChI=1S/C31H32O5S/c1-21(23-8-6-5-7-9-23)24-10-12-25(13-11-24)22(2)36-28-17-14-26(15-18-28)31(3,4)29-19-16-27(32)20-30(29)37(33,34)35/h5-22,32H,1-4H3,(H,33,34,35)
InChIKeyHLPKYGQCQALAJP-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.26
Rot. Bonds8

About 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid

5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid (PubChem CID 19033657) has the molecular formula C31H32O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid
PubChem CID19033657
Molecular FormulaC31H32O5S
Molecular Weight516.66 g/mol
Exact Mass516.20
IUPAC Name5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid
SMILESCC(Oc1ccc(C(C)(C)c2ccc(O)cc2S(=O)(=O)O)cc1)c1ccc(C(C)c2ccccc2)cc1
InChIInChI=1S/C31H32O5S/c1-21(23-8-6-5-7-9-23)24-10-12-25(13-11-24)22(2)36-28-17-14-26(15-18-28)31(3,4)29-19-16-27(32)20-30(29)37(33,34)35/h5-22,32H,1-4H3,(H,33,34,35)
InChIKeyHLPKYGQCQALAJP-UHFFFAOYSA-N
XLogP7.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The IUPAC name of 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid (CID 19033657) is 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid.
What is the SMILES notation for 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The canonical SMILES for 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid is CC(Oc1ccc(C(C)(C)c2ccc(O)cc2S(=O)(=O)O)cc1)c1ccc(C(C)c2ccccc2)cc1.
What is the InChIKey of 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid?
The InChIKey is HLPKYGQCQALAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O5S/c1-21(23-8-6-5-7-9-23)24-10-12-25(13-11-24)22(2)36-28-17-14-26(15-18-28)31(3,4)29-19-16-27(32)20-30(29)37(33,34)35/h5-22,32H,1-4H3,(H,33,34,35).
What are the key properties of 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid?
5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid has a molecular weight of 516.66 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-[4-[1-[4-(1-phenylethyl)phenyl]ethoxy]phenyl]propan-2-yl]benzenesulfonic acid is sourced from PubChem (CID 19033657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).