oct-2-ynylsulfonylbenzene

C14H18O2S — CID 10729374

IUPACoct-2-ynylsulfonylbenzene
SMILESCCCCCC#CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-2-3-4-5-6-10-13-17(15,16)14-11-8-7-9-12-14/h7-9,11-12H,2-5,13H2,1H3
InChIKeyNVUBOOIPEMQSBK-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.04
Rot. Bonds5

About oct-2-ynylsulfonylbenzene

oct-2-ynylsulfonylbenzene (PubChem CID 10729374) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is oct-2-ynylsulfonylbenzene.

Molecular Properties

Compound Nameoct-2-ynylsulfonylbenzene
PubChem CID10729374
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Nameoct-2-ynylsulfonylbenzene
SMILESCCCCCC#CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-2-3-4-5-6-10-13-17(15,16)14-11-8-7-9-12-14/h7-9,11-12H,2-5,13H2,1H3
InChIKeyNVUBOOIPEMQSBK-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
dec-3-ynylbenzene
CID 13130420
pentadec-2-ynyl(triphenyl)phosphanium
CID 21293733
benzenesulfonic acid;nonane
CID 158294552
tridec-1-ynylbenzene
CID 19991064
sodium;benzenesulfonate;dodecane
CID 23720024
dodeca-3,6-diynyl(triphenyl)phosphanium
CID 10529473
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
[(4S)-4-methyloctadecyl]sulfonylbenzene
CID 10645166
ethane;non-1-ynylbenzene
CID 143616673
benzenesulfonic acid;octan-1-amine
CID 174942315
1-hexylsulfonyl-4-phenylbenzene
CID 69120078

Frequently Asked Questions

What is the IUPAC name of oct-2-ynylsulfonylbenzene?
The IUPAC name of oct-2-ynylsulfonylbenzene (CID 10729374) is oct-2-ynylsulfonylbenzene.
What is the SMILES notation for oct-2-ynylsulfonylbenzene?
The canonical SMILES for oct-2-ynylsulfonylbenzene is CCCCCC#CCS(=O)(=O)c1ccccc1.
What is the InChIKey of oct-2-ynylsulfonylbenzene?
The InChIKey is NVUBOOIPEMQSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-3-4-5-6-10-13-17(15,16)14-11-8-7-9-12-14/h7-9,11-12H,2-5,13H2,1H3.
What are the key properties of oct-2-ynylsulfonylbenzene?
oct-2-ynylsulfonylbenzene has a molecular weight of 250.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-2-ynylsulfonylbenzene is sourced from PubChem (CID 10729374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).