hex-1-ynoxy 2-ethoxyethanesulfonate

C10H18O5S — CID 122612300

IUPAChex-1-ynoxy 2-ethoxyethanesulfonate
SMILESCCCCC#COOS(=O)(=O)CCOCC
InChIInChI=1S/C10H18O5S/c1-3-5-6-7-8-14-15-16(11,12)10-9-13-4-2/h3-6,9-10H2,1-2H3
InChIKeyVUQQQVMHUAOTND-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.45
Rot. Bonds8

About hex-1-ynoxy 2-ethoxyethanesulfonate

hex-1-ynoxy 2-ethoxyethanesulfonate (PubChem CID 122612300) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is hex-1-ynoxy 2-ethoxyethanesulfonate.

Molecular Properties

Compound Namehex-1-ynoxy 2-ethoxyethanesulfonate
PubChem CID122612300
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Namehex-1-ynoxy 2-ethoxyethanesulfonate
SMILESCCCCC#COOS(=O)(=O)CCOCC
InChIInChI=1S/C10H18O5S/c1-3-5-6-7-8-14-15-16(11,12)10-9-13-4-2/h3-6,9-10H2,1-2H3
InChIKeyVUQQQVMHUAOTND-UHFFFAOYSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate
CID 142735603
2-(2-ethoxyethoxy)ethyl octadec-1-ynoxy sulfate
CID 142735551
octadec-1-ynoxy hydrogen sulfate
CID 142735536
dodec-1-ynoxy hydrogen sulfate
CID 142735539
2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid
CID 122612142
propyl butane-1-sulfonate
CID 12843900
ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
butyl pentane-1-sulfonate
CID 87956203
ethyl nonane-1-sulfonate
CID 152681372
1-pentoxyhex-1-yne
CID 87466725
1-(2-ethoxyethoxy)oct-2-yne
CID 169324331

Frequently Asked Questions

What is the IUPAC name of hex-1-ynoxy 2-ethoxyethanesulfonate?
The IUPAC name of hex-1-ynoxy 2-ethoxyethanesulfonate (CID 122612300) is hex-1-ynoxy 2-ethoxyethanesulfonate.
What is the SMILES notation for hex-1-ynoxy 2-ethoxyethanesulfonate?
The canonical SMILES for hex-1-ynoxy 2-ethoxyethanesulfonate is CCCCC#COOS(=O)(=O)CCOCC.
What is the InChIKey of hex-1-ynoxy 2-ethoxyethanesulfonate?
The InChIKey is VUQQQVMHUAOTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-3-5-6-7-8-14-15-16(11,12)10-9-13-4-2/h3-6,9-10H2,1-2H3.
What are the key properties of hex-1-ynoxy 2-ethoxyethanesulfonate?
hex-1-ynoxy 2-ethoxyethanesulfonate has a molecular weight of 250.32 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-ynoxy 2-ethoxyethanesulfonate is sourced from PubChem (CID 122612300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).