4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol

C17H20O3S — CID 21388906

IUPAC4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol
SMILESCOc1cc(O)ccc1S(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20O3S/c1-17(2,3)12-5-8-14(9-6-12)21(19)16-10-7-13(18)11-15(16)20-4/h5-11,18H,1-4H3
InChIKeyKIRKUAXYEVXSCJ-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.87
Rot. Bonds3

About 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol

4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol (PubChem CID 21388906) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol
PubChem CID21388906
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol
SMILESCOc1cc(O)ccc1S(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20O3S/c1-17(2,3)12-5-8-14(9-6-12)21(19)16-10-7-13(18)11-15(16)20-4/h5-11,18H,1-4H3
InChIKeyKIRKUAXYEVXSCJ-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol?
The IUPAC name of 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol (CID 21388906) is 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol is COc1cc(O)ccc1S(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol?
The InChIKey is KIRKUAXYEVXSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-17(2,3)12-5-8-14(9-6-12)21(19)16-10-7-13(18)11-15(16)20-4/h5-11,18H,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol?
4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol has a molecular weight of 304.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfinyl-3-methoxyphenol is sourced from PubChem (CID 21388906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).