4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol

C21H18O3S — CID 101160197

IUPAC4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol
SMILESCc1ccc(S(=O)(=O)CC#CC(O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H18O3S/c1-16-8-12-20(13-9-16)25(23,24)14-4-7-21(22)19-11-10-17-5-2-3-6-18(17)15-19/h2-3,5-6,8-13,15,21-22H,14H2,1H3
InChIKeyDAYCDPJKHQUSQF-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.66
Rot. Bonds3

About 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol

4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol (PubChem CID 101160197) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol
PubChem CID101160197
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol
SMILESCc1ccc(S(=O)(=O)CC#CC(O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H18O3S/c1-16-8-12-20(13-9-16)25(23,24)14-4-7-21(22)19-11-10-17-5-2-3-6-18(17)15-19/h2-3,5-6,8-13,15,21-22H,14H2,1H3
InChIKeyDAYCDPJKHQUSQF-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-2-ylbut-2-yne-1,4-diol
CID 46914649
N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46854177
(1S)-1-naphthalen-2-yl-3-trimethylsilylprop-2-yn-1-ol
CID 24851555
[(6R)-6-hydroxy-6-naphthalen-2-ylhexa-2,4-diynyl] acetate
CID 102291904
N-[(4-methylphenyl)sulfonylmethyl]naphthalene-2-carboxamide
CID 58811298
(1S)-2-(4-methylphenyl)sulfanyl-1-naphthalen-2-ylethanol
CID 102244244
[(E)-3-(4-methylphenyl)butan-2-ylideneamino] naphthalene-2-sulfonate
CID 53341943
N-[2-[(4-methylphenyl)sulfonylamino]-1-naphthalen-2-ylethyl]-1-phenylethanimine oxide
CID 146166486
3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10338578
N-[2-hydroxy-2-(2-methoxyphenyl)-1-naphthalen-2-ylethyl]-4-methylbenzenesulfonamide
CID 101182507
2-[bromo-(4-methylphenyl)methyl]naphthalene
CID 63437307
2-[4-[(4-methylphenyl)methyl]phenyl]sulfonylnaphthalene
CID 54552474

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol (CID 101160197) is 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol is Cc1ccc(S(=O)(=O)CC#CC(O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol?
The InChIKey is DAYCDPJKHQUSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-16-8-12-20(13-9-16)25(23,24)14-4-7-21(22)19-11-10-17-5-2-3-6-18(17)15-19/h2-3,5-6,8-13,15,21-22H,14H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol?
4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol has a molecular weight of 350.44 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol is sourced from PubChem (CID 101160197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).