1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid

C8H14O7S2 — CID 57149297

IUPAC1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid
SMILESC=CCC(OC(CC=C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O7S2/c1-3-5-7(16(9,10)11)15-8(6-4-2)17(12,13)14/h3-4,7-8H,1-2,5-6H2,(H,9,10,11)(H,12,13,14)
InChIKeyOTTMONMJEZRETB-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.58
Rot. Bonds8

About 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid

1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid (PubChem CID 57149297) has the molecular formula C8H14O7S2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid
PubChem CID57149297
Molecular FormulaC8H14O7S2
Molecular Weight286.33 g/mol
Exact Mass286.02
IUPAC Name1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid
SMILESC=CCC(OC(CC=C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O7S2/c1-3-5-7(16(9,10)11)15-8(6-4-2)17(12,13)14/h3-4,7-8H,1-2,5-6H2,(H,9,10,11)(H,12,13,14)
InChIKeyOTTMONMJEZRETB-UHFFFAOYSA-N
XLogP0.58
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylsulfonyl-4-(4-ethylsulfonylbut-3-enoxy)but-1-ene
CID 56992438
1-(1-Sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid
CID 57162201
2-Prop-2-enylsulfonyloxyethenesulfonic acid
CID 87493801
But-3-ene-2-sulfonic acid;ethoxyethane
CID 88359130
Ethoxyethane;pent-1-ene-3-sulfonic acid
CID 88507991
bis(ethenyl) (E)-but-1-ene-1,4-disulfonate
CID 88721974
1-(2-Sulfinatobut-3-enoxy)but-3-ene-2-sulfinate
CID 89844402
2-Pent-4-enoxyethanesulfonic acid
CID 131979823
2-But-3-enoxyethanesulfonic acid
CID 150212092
3-Pent-4-enoxypropane-1-sulfonic acid
CID 152023349
4-Pent-4-enoxybutane-1-sulfonic acid
CID 152200627
Bis(ethenyl) but-1-ene-1,4-disulfonate
CID 154476554

Frequently Asked Questions

What is the IUPAC name of 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid?
The IUPAC name of 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid (CID 57149297) is 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid.
What is the SMILES notation for 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid?
The canonical SMILES for 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid is C=CCC(OC(CC=C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid?
The InChIKey is OTTMONMJEZRETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7S2/c1-3-5-7(16(9,10)11)15-8(6-4-2)17(12,13)14/h3-4,7-8H,1-2,5-6H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid?
1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid has a molecular weight of 286.33 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-sulfobut-3-enoxy)but-3-ene-1-sulfonic acid is sourced from PubChem (CID 57149297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).