3-(benzenesulfonyl)prop-2-ynoxymethylbenzene

C16H14O3S — CID 10902209

IUPAC3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
SMILESO=S(=O)(C#CCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3S/c17-20(18,16-10-5-2-6-11-16)13-7-12-19-14-15-8-3-1-4-9-15/h1-6,8-11H,12,14H2
InChIKeyWENGYXPIMILYEW-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.64
Rot. Bonds4

About 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene

3-(benzenesulfonyl)prop-2-ynoxymethylbenzene (PubChem CID 10902209) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene.

Molecular Properties

Compound Name3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
PubChem CID10902209
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name3-(benzenesulfonyl)prop-2-ynoxymethylbenzene
SMILESO=S(=O)(C#CCOCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14O3S/c17-20(18,16-10-5-2-6-11-16)13-7-12-19-14-15-8-3-1-4-9-15/h1-6,8-11H,12,14H2
InChIKeyWENGYXPIMILYEW-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethoxy)prop-1-ynylsulfonylbenzene
CID 125475540
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
4-(phenylmethoxymethyl)benzenesulfonyl chloride
CID 11066402
CID 66734377
CID 66734377
2-bromoethynylsulfonylbenzene
CID 10776733
methylsulfonylmethoxymethylbenzene
CID 118027529
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
CID 91262778
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
2-(4-phenylmethoxybut-2-ynyl)thiirane
CID 10443388
chlorozinc(1+);prop-2-ynoxymethylbenzene
CID 134895019

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene?
The IUPAC name of 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene (CID 10902209) is 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene.
What is the SMILES notation for 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene?
The canonical SMILES for 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene is O=S(=O)(C#CCOCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene?
The InChIKey is WENGYXPIMILYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c17-20(18,16-10-5-2-6-11-16)13-7-12-19-14-15-8-3-1-4-9-15/h1-6,8-11H,12,14H2.
What are the key properties of 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene?
3-(benzenesulfonyl)prop-2-ynoxymethylbenzene has a molecular weight of 286.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)prop-2-ynoxymethylbenzene is sourced from PubChem (CID 10902209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).