[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate

C12H15IO3S — CID 134894122

IUPAC[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate
SMILESCCCC#CI(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C12H15IO3S/c1-3-4-8-11-13(16-17(2,14)15)12-9-6-5-7-10-12/h5-7,9-10H,3-4H2,1-2H3
InChIKeySTZXLUPGLHPXOM-UHFFFAOYSA-N
MW366.22 g/mol
LogP3.01
Rot. Bonds4

About [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate

[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate (PubChem CID 134894122) has the molecular formula C12H15IO3S and a molecular weight of 366.22 g/mol. Its IUPAC name is [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate.

Molecular Properties

Compound Name[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate
PubChem CID134894122
Molecular FormulaC12H15IO3S
Molecular Weight366.22 g/mol
Exact Mass365.98
IUPAC Name[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate
SMILESCCCC#CI(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C12H15IO3S/c1-3-4-8-11-13(16-17(2,14)15)12-9-6-5-7-10-12/h5-7,9-10H,3-4H2,1-2H3
InChIKeySTZXLUPGLHPXOM-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
CID 10873062
[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134875245
[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134929766
[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 134878268
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961
1-bromohex-2-ynylbenzene
CID 164887667
hex-2-yn-1-ol;methanesulfonic acid
CID 71333230
ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
CID 134935152
(diphenyl-λ3-iodanyl) methyl sulfate
CID 140653140
ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
CID 162570557
3-pent-1-ynylbenzenesulfonamide
CID 166976243
(diphenyl-lambda3-iodanyl) hydrogen sulfate
CID 14204912

Frequently Asked Questions

What is the IUPAC name of [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate?
The IUPAC name of [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate (CID 134894122) is [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate.
What is the SMILES notation for [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate?
The canonical SMILES for [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate is CCCC#CI(OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate?
The InChIKey is STZXLUPGLHPXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO3S/c1-3-4-8-11-13(16-17(2,14)15)12-9-6-5-7-10-12/h5-7,9-10H,3-4H2,1-2H3.
What are the key properties of [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate?
[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate has a molecular weight of 366.22 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate is sourced from PubChem (CID 134894122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).