3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid

C18H22O3S — CID 175728387

IUPAC3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)c(C(C)C)c1-c1ccccc1
InChIInChI=1S/C18H22O3S/c1-12(2)15-10-11-16(22(19,20)21)17(13(3)4)18(15)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,19,20,21)
InChIKeyWFPLPPIHBLGBEX-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.85
Rot. Bonds4

About 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid

3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid (PubChem CID 175728387) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid
PubChem CID175728387
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)c(C(C)C)c1-c1ccccc1
InChIInChI=1S/C18H22O3S/c1-12(2)15-10-11-16(22(19,20)21)17(13(3)4)18(15)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,19,20,21)
InChIKeyWFPLPPIHBLGBEX-UHFFFAOYSA-N
XLogP4.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid
CID 173448349
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CID 175984465
2,4-diphenyl-1,3,5-tri(propan-2-yl)benzene
CID 158905708
2-phenyl-3,4-di(propan-2-yl)benzoic acid
CID 70035645
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
2-methyl-3-phenyl-1,4-di(propan-2-yl)benzene
CID 154591625
2-phenyl-3-propan-2-ylphenol
CID 54177325
3-amino-2-propan-2-ylbenzenesulfonic acid
CID 126686615
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
4-hydroxy-2-phenyl-5-(1-phenylethyl)benzene-1,3-disulfonic acid
CID 19033746
azulene-1-sulfonic acid
CID 159727462
3-phenyl-4,5-di(propan-2-yl)benzene-1,2-diol
CID 88710522

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid (CID 175728387) is 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid is CC(C)c1ccc(S(=O)(=O)O)c(C(C)C)c1-c1ccccc1.
What is the InChIKey of 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is WFPLPPIHBLGBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3S/c1-12(2)15-10-11-16(22(19,20)21)17(13(3)4)18(15)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,19,20,21).
What are the key properties of 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid?
3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 318.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 175728387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).