1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid

C10H14O4S — CID 175251440

IUPAC1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCCC=COC1(S(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C10H14O4S/c1-2-3-9-14-10(15(11,12)13)7-5-4-6-8-10/h3-7,9H,2,8H2,1H3,(H,11,12,13)
InChIKeyFUBFCXGSZIJBIR-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.03
Rot. Bonds4

About 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid

1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 175251440) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid
PubChem CID175251440
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESCCC=COC1(S(=O)(=O)O)C=CC=CC1
InChIInChI=1S/C10H14O4S/c1-2-3-9-14-10(15(11,12)13)7-5-4-6-8-10/h3-7,9H,2,8H2,1H3,(H,11,12,13)
InChIKeyFUBFCXGSZIJBIR-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid (CID 175251440) is 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid is CCC=COC1(S(=O)(=O)O)C=CC=CC1.
What is the InChIKey of 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is FUBFCXGSZIJBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-2-3-9-14-10(15(11,12)13)7-5-4-6-8-10/h3-7,9H,2,8H2,1H3,(H,11,12,13).
What are the key properties of 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid?
1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 230.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enoxycyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 175251440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).