3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol

C23H18O2S — CID 145481431

IUPAC3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol
SMILESCc1ccc(S(=O)c2cccc3cc(-c4cccc(O)c4)ccc23)cc1
InChIInChI=1S/C23H18O2S/c1-16-8-11-21(12-9-16)26(25)23-7-3-5-19-14-18(10-13-22(19)23)17-4-2-6-20(24)15-17/h2-15,24H,1H3
InChIKeyKOLRTKWCFNUACB-UHFFFAOYSA-N
MW358.46 g/mol
LogP5.69
Rot. Bonds3

About 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol

3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol (PubChem CID 145481431) has the molecular formula C23H18O2S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol
PubChem CID145481431
Molecular FormulaC23H18O2S
Molecular Weight358.46 g/mol
Exact Mass358.10
IUPAC Name3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol
SMILESCc1ccc(S(=O)c2cccc3cc(-c4cccc(O)c4)ccc23)cc1
InChIInChI=1S/C23H18O2S/c1-16-8-11-21(12-9-16)26(25)23-7-3-5-19-14-18(10-13-22(19)23)17-4-2-6-20(24)15-17/h2-15,24H,1H3
InChIKeyKOLRTKWCFNUACB-UHFFFAOYSA-N
XLogP5.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol?
The IUPAC name of 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol (CID 145481431) is 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol.
What is the SMILES notation for 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol?
The canonical SMILES for 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol is Cc1ccc(S(=O)c2cccc3cc(-c4cccc(O)c4)ccc23)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol?
The InChIKey is KOLRTKWCFNUACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2S/c1-16-8-11-21(12-9-16)26(25)23-7-3-5-19-14-18(10-13-22(19)23)17-4-2-6-20(24)15-17/h2-15,24H,1H3.
What are the key properties of 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol?
3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol has a molecular weight of 358.46 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)sulfinylnaphthalen-2-yl]phenol is sourced from PubChem (CID 145481431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).