5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate

C10H18O5S — CID 146018824

IUPAC5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate
SMILESCCOC(C)OCC#CCCOS(C)(=O)=O
InChIInChI=1S/C10H18O5S/c1-4-13-10(2)14-8-6-5-7-9-15-16(3,11)12/h10H,4,7-9H2,1-3H3
InChIKeyCGSCKBDUOREVAH-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.76
Rot. Bonds7

About 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate

5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate (PubChem CID 146018824) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate.

Molecular Properties

Compound Name5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate
PubChem CID146018824
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate
SMILESCCOC(C)OCC#CCCOS(C)(=O)=O
InChIInChI=1S/C10H18O5S/c1-4-13-10(2)14-8-6-5-7-9-15-16(3,11)12/h10H,4,7-9H2,1-3H3
InChIKeyCGSCKBDUOREVAH-UHFFFAOYSA-N
XLogP0.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxyethane;stannane
CID 87529398
4-methylsulfonyloxybut-2-ynyl methanesulfonate
CID 18019
CID 175973485
CID 175973485
5,5-dimethylhex-3-ynyl methanesulfonate
CID 10058748
1,1-diethoxyethane
CID 7765
4-methylsulfonyloxybut-1-ynyl formate
CID 89412342
butane;1,1-diethoxyethane;ethenone
CID 87967694
1,1-diethoxyethane;sulfane
CID 87563963
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796
5-[tert-butyl(dimethyl)silyl]oxypent-2-ynyl methanesulfonate
CID 57027171
2-[methyl(propan-2-yl)phosphanyl]ethyl methanesulfonate
CID 134897434
carbonic acid;1,1-diethoxyethane
CID 87827362

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate?
The IUPAC name of 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate (CID 146018824) is 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate.
What is the SMILES notation for 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate?
The canonical SMILES for 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate is CCOC(C)OCC#CCCOS(C)(=O)=O.
What is the InChIKey of 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate?
The InChIKey is CGSCKBDUOREVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-4-13-10(2)14-8-6-5-7-9-15-16(3,11)12/h10H,4,7-9H2,1-3H3.
What are the key properties of 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate?
5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate has a molecular weight of 250.32 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxyethoxy)pent-3-ynyl methanesulfonate is sourced from PubChem (CID 146018824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).