3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid

C14H20O5S — CID 174539210

IUPAC3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid
SMILESC=CC(C)OC(C)C=C.O=S(=O)(O)c1ccccc1O
InChIInChI=1S/C8H14O.C6H6O4S/c1-5-7(3)9-8(4)6-2;7-5-3-1-2-4-6(5)11(8,9)10/h5-8H,1-2H2,3-4H3;1-4,7H,(H,8,9,10)
InChIKeyQBBPDOAYMYIKFR-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.79
Rot. Bonds5

About 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid

3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid (PubChem CID 174539210) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid
PubChem CID174539210
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Name3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid
SMILESC=CC(C)OC(C)C=C.O=S(=O)(O)c1ccccc1O
InChIInChI=1S/C8H14O.C6H6O4S/c1-5-7(3)9-8(4)6-2;7-5-3-1-2-4-6(5)11(8,9)10/h5-8H,1-2H2,3-4H3;1-4,7H,(H,8,9,10)
InChIKeyQBBPDOAYMYIKFR-UHFFFAOYSA-N
XLogP2.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 87510356
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CID 175395013
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CID 174836323
2-hydroxybenzenesulfonic acid;3-hydroxy-2-methoxybenzenesulfonic acid
CID 87858666
2-(propan-2-ylsulfonimidoyl)phenol
CID 130034492
2-propan-2-ylsulfonylphenol
CID 587650
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
2-ethenylbenzenesulfonic acid
CID 161490655
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
3-but-3-en-2-yloxybut-1-ene;N-ethylaniline
CID 66648742
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
formaldehyde;2-(2-hydroxyphenyl)sulfonylphenol
CID 6452549

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid (CID 174539210) is 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid is C=CC(C)OC(C)C=C.O=S(=O)(O)c1ccccc1O.
What is the InChIKey of 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid?
The InChIKey is QBBPDOAYMYIKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C6H6O4S/c1-5-7(3)9-8(4)6-2;7-5-3-1-2-4-6(5)11(8,9)10/h5-8H,1-2H2,3-4H3;1-4,7H,(H,8,9,10).
What are the key properties of 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid?
3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid has a molecular weight of 300.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yloxybut-1-ene;2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 174539210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).