2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid

C8H14O8S2 — CID 13265495

IUPAC2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid
SMILESO=S(=O)(O)CCOCC#CCOCCS(=O)(=O)O
InChIInChI=1S/C8H14O8S2/c9-17(10,11)7-5-15-3-1-2-4-16-6-8-18(12,13)14/h3-8H2,(H,9,10,11)(H,12,13,14)
InChIKeyGLVJUCAUVKPSTL-UHFFFAOYSA-N
MW302.33 g/mol
LogP-1.20
Rot. Bonds8

About 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid

2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid (PubChem CID 13265495) has the molecular formula C8H14O8S2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid
PubChem CID13265495
Molecular FormulaC8H14O8S2
Molecular Weight302.33 g/mol
Exact Mass302.01
IUPAC Name2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid
SMILESO=S(=O)(O)CCOCC#CCOCCS(=O)(=O)O
InChIInChI=1S/C8H14O8S2/c9-17(10,11)7-5-15-3-1-2-4-16-6-8-18(12,13)14/h3-8H2,(H,9,10,11)(H,12,13,14)
InChIKeyGLVJUCAUVKPSTL-UHFFFAOYSA-N
XLogP-1.20
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Oxahexanesulfonic acid,5,6-dimercapto-
CID 161297
1-Propanesulfonic acid, 3-[(4-hydroxy-2-butynyl)oxy]-
CID 3018566
4,4'-Oxybis[1-butanesulfonic acid]
CID 12856218
Sulfoethyl ether
CID 14595653
3,3'-Oxybis(propane-1-sulfonic acid)
CID 15209914
1-(Propoxy)propane-2,3-disulfonic acid
CID 53938879
1,3-Bis(sulfopropoxy)propane
CID 122219809
3-(2-Propyn-1-yloxy)-1-propanesulfonic acid
CID 2824968
4-Prop-2-ynoxybutane-1-sulfonic acid
CID 3658368
2-Prop-2-ynoxyethanesulfonic acid
CID 13265493
1-Prop-2-ynoxypropane-1-sulfonic acid
CID 20043966
2-Prop-1-ynoxyethanesulfonic acid
CID 20364290

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid?
The IUPAC name of 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid (CID 13265495) is 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid?
The canonical SMILES for 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid is O=S(=O)(O)CCOCC#CCOCCS(=O)(=O)O.
What is the InChIKey of 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid?
The InChIKey is GLVJUCAUVKPSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O8S2/c9-17(10,11)7-5-15-3-1-2-4-16-6-8-18(12,13)14/h3-8H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid?
2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid has a molecular weight of 302.33 g/mol, XLogP of -1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-sulfoethoxy)but-2-ynoxy]ethanesulfonic acid is sourced from PubChem (CID 13265495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).