benzenesulfonic acid;4-tert-butylphenol

C16H20O4S — CID 71353920

IUPACbenzenesulfonic acid;4-tert-butylphenol
SMILESCC(C)(C)c1ccc(O)cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H14O.C6H6O3S/c1-10(2,3)8-4-6-9(11)7-5-8;7-10(8,9)6-4-2-1-3-5-6/h4-7,11H,1-3H3;1-5H,(H,7,8,9)
InChIKeySJCIQLIIJKWVSI-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.62
Rot. Bonds1

About benzenesulfonic acid;4-tert-butylphenol

benzenesulfonic acid;4-tert-butylphenol (PubChem CID 71353920) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is benzenesulfonic acid;4-tert-butylphenol.

Molecular Properties

Compound Namebenzenesulfonic acid;4-tert-butylphenol
PubChem CID71353920
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Namebenzenesulfonic acid;4-tert-butylphenol
SMILESCC(C)(C)c1ccc(O)cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H14O.C6H6O3S/c1-10(2,3)8-4-6-9(11)7-5-8;7-10(8,9)6-4-2-1-3-5-6/h4-7,11H,1-3H3;1-5H,(H,7,8,9)
InChIKeySJCIQLIIJKWVSI-UHFFFAOYSA-N
XLogP3.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;4-tert-butylphenol?
The IUPAC name of benzenesulfonic acid;4-tert-butylphenol (CID 71353920) is benzenesulfonic acid;4-tert-butylphenol.
What is the SMILES notation for benzenesulfonic acid;4-tert-butylphenol?
The canonical SMILES for benzenesulfonic acid;4-tert-butylphenol is CC(C)(C)c1ccc(O)cc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;4-tert-butylphenol?
The InChIKey is SJCIQLIIJKWVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C6H6O3S/c1-10(2,3)8-4-6-9(11)7-5-8;7-10(8,9)6-4-2-1-3-5-6/h4-7,11H,1-3H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;4-tert-butylphenol?
benzenesulfonic acid;4-tert-butylphenol has a molecular weight of 308.40 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;4-tert-butylphenol is sourced from PubChem (CID 71353920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).