5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid

C23H24O4S — CID 19033723

IUPAC5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid
SMILESCc1cc(O)c(S(=O)(=O)O)cc1C(CC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24O4S/c1-16(18-9-5-3-6-10-18)13-21(19-11-7-4-8-12-19)20-15-23(28(25,26)27)22(24)14-17(20)2/h3-12,14-16,21,24H,13H2,1-2H3,(H,25,26,27)
InChIKeyHLEVRNCKYZFOLB-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.27
Rot. Bonds6

About 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid

5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid (PubChem CID 19033723) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid
PubChem CID19033723
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid
SMILESCc1cc(O)c(S(=O)(=O)O)cc1C(CC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24O4S/c1-16(18-9-5-3-6-10-18)13-21(19-11-7-4-8-12-19)20-15-23(28(25,26)27)22(24)14-17(20)2/h3-12,14-16,21,24H,13H2,1-2H3,(H,25,26,27)
InChIKeyHLEVRNCKYZFOLB-UHFFFAOYSA-N
XLogP5.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.27
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

3-(1,3-diphenylbutyl)-2,6-dihydroxybenzenesulfonic acid
CID 57306662
4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
CID 19033725
2-hydroxy-4-phenyl-5-(1-phenylethyl)benzenesulfonic acid
CID 54384791
2,5-dihydroxy-4-methylbenzenesulfonic acid
CID 18724887
2-hydroxy-4-methyl-3,5-bis(1-phenylethyl)benzenesulfonic acid
CID 19033629
azane;4-hydroxy-6-methylbenzene-1,3-disulfonic acid
CID 146681212
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469
2-phenylpropane-1-sulfonic acid
CID 18989058
2,5-dimethyl-4-(1-phenylethyl)phenol
CID 44719973
3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
CID 139749496

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid?
The IUPAC name of 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid (CID 19033723) is 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid?
The canonical SMILES for 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid is Cc1cc(O)c(S(=O)(=O)O)cc1C(CC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid?
The InChIKey is HLEVRNCKYZFOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-16(18-9-5-3-6-10-18)13-21(19-11-7-4-8-12-19)20-15-23(28(25,26)27)22(24)14-17(20)2/h3-12,14-16,21,24H,13H2,1-2H3,(H,25,26,27).
What are the key properties of 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid?
5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid has a molecular weight of 396.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diphenylbutyl)-2-hydroxy-4-methylbenzenesulfonic acid is sourced from PubChem (CID 19033723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).