hex-5-ynyl 4-fluorobenzenesulfonate

C12H13FO3S — CID 10777448

IUPAChex-5-ynyl 4-fluorobenzenesulfonate
SMILESC#CCCCCOS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO3S/c1-2-3-4-5-10-16-17(14,15)12-8-6-11(13)7-9-12/h1,6-9H,3-5,10H2
InChIKeyYNUABYXLPSSPAB-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.33
Rot. Bonds6

About hex-5-ynyl 4-fluorobenzenesulfonate

hex-5-ynyl 4-fluorobenzenesulfonate (PubChem CID 10777448) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is hex-5-ynyl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Namehex-5-ynyl 4-fluorobenzenesulfonate
PubChem CID10777448
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Namehex-5-ynyl 4-fluorobenzenesulfonate
SMILESC#CCCCCOS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FO3S/c1-2-3-4-5-10-16-17(14,15)12-8-6-11(13)7-9-12/h1,6-9H,3-5,10H2
InChIKeyYNUABYXLPSSPAB-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
2-hydroxyethyl 4-fluorobenzenesulfonate
CID 87089418
ethyl 4-fluorobenzenesulfonate
CID 15066302
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
CID 59087607
[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
CID 154937629
CID 59014857
CID 59014857
dec-9-ynyl methanesulfonate
CID 121216247
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
CID 142505105
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
methyl 7-(4-methylphenyl)sulfonyloxyhept-2-ynoate
CID 122647666
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 87060474

Frequently Asked Questions

What is the IUPAC name of hex-5-ynyl 4-fluorobenzenesulfonate?
The IUPAC name of hex-5-ynyl 4-fluorobenzenesulfonate (CID 10777448) is hex-5-ynyl 4-fluorobenzenesulfonate.
What is the SMILES notation for hex-5-ynyl 4-fluorobenzenesulfonate?
The canonical SMILES for hex-5-ynyl 4-fluorobenzenesulfonate is C#CCCCCOS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of hex-5-ynyl 4-fluorobenzenesulfonate?
The InChIKey is YNUABYXLPSSPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-2-3-4-5-10-16-17(14,15)12-8-6-11(13)7-9-12/h1,6-9H,3-5,10H2.
What are the key properties of hex-5-ynyl 4-fluorobenzenesulfonate?
hex-5-ynyl 4-fluorobenzenesulfonate has a molecular weight of 256.30 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl 4-fluorobenzenesulfonate is sourced from PubChem (CID 10777448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).