4-(2-methyl-3-phenylpropyl)benzenesulfonic acid

C16H18O3S — CID 56626694

IUPAC4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
SMILESCC(Cc1ccccc1)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H18O3S/c1-13(11-14-5-3-2-4-6-14)12-15-7-9-16(10-8-15)20(17,18)19/h2-10,13H,11-12H2,1H3,(H,17,18,19)
InChIKeySPFRJCSYOFXRON-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.35
Rot. Bonds5

About 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid

4-(2-methyl-3-phenylpropyl)benzenesulfonic acid (PubChem CID 56626694) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
PubChem CID56626694
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
SMILESCC(Cc1ccccc1)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H18O3S/c1-13(11-14-5-3-2-4-6-14)12-15-7-9-16(10-8-15)20(17,18)19/h2-10,13H,11-12H2,1H3,(H,17,18,19)
InChIKeySPFRJCSYOFXRON-UHFFFAOYSA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.35
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

4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
CID 150524950
4-[2-methyl-3-(2-propan-2-ylphenoxy)propyl]benzenesulfonic acid
CID 172839423
4-(1-nitro-2-phenylethyl)benzenesulfonic acid
CID 139794746
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
2-(4-sulfophenyl)ethane-1,1-disulfonic acid
CID 57097391
benzenesulfonic acid;benzylbenzene
CID 18989090
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
benzenesulfonic acid
CID 87196622
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid?
The IUPAC name of 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid (CID 56626694) is 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid?
The canonical SMILES for 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid is CC(Cc1ccccc1)Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid?
The InChIKey is SPFRJCSYOFXRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-13(11-14-5-3-2-4-6-14)12-15-7-9-16(10-8-15)20(17,18)19/h2-10,13H,11-12H2,1H3,(H,17,18,19).
What are the key properties of 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid?
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid has a molecular weight of 290.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-phenylpropyl)benzenesulfonic acid is sourced from PubChem (CID 56626694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).