3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol

C22H16O3S — CID 10338578

IUPAC3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol
SMILESO=S(=O)(CC#Cc1ccccc1C#CCO)c1ccc2ccccc2c1
InChIInChI=1S/C22H16O3S/c23-15-5-11-18-7-1-2-8-19(18)12-6-16-26(24,25)22-14-13-20-9-3-4-10-21(20)17-22/h1-4,7-10,13-14,17,23H,15-16H2
InChIKeyYKCGKGDCASIINF-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.01
Rot. Bonds2

About 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol

3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol (PubChem CID 10338578) has the molecular formula C22H16O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol
PubChem CID10338578
Molecular FormulaC22H16O3S
Molecular Weight360.43 g/mol
Exact Mass360.08
IUPAC Name3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol
SMILESO=S(=O)(CC#Cc1ccccc1C#CCO)c1ccc2ccccc2c1
InChIInChI=1S/C22H16O3S/c23-15-5-11-18-7-1-2-8-19(18)12-6-16-26(24,25)22-14-13-20-9-3-4-10-21(20)17-22/h1-4,7-10,13-14,17,23H,15-16H2
InChIKeyYKCGKGDCASIINF-UHFFFAOYSA-N
XLogP3.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.01
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

ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
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(3S)-3-methyl-4-naphthalen-2-ylsulfonylbutan-1-ol
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CID 56732613
CID 87246277
CID 87246277
CID 88530425
CID 88530425
naphthalene-2-sulfonic acid;zinc
CID 87263273
4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol
CID 101160197
2-(4-chlorophenyl)sulfonylnaphthalene
CID 2506576
2-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylethanone
CID 851310

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol (CID 10338578) is 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol is O=S(=O)(CC#Cc1ccccc1C#CCO)c1ccc2ccccc2c1.
What is the InChIKey of 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol?
The InChIKey is YKCGKGDCASIINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S/c23-15-5-11-18-7-1-2-8-19(18)12-6-16-26(24,25)22-14-13-20-9-3-4-10-21(20)17-22/h1-4,7-10,13-14,17,23H,15-16H2.
What are the key properties of 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol?
3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol has a molecular weight of 360.43 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-naphthalen-2-ylsulfonylprop-1-ynyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 10338578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).