6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid

C9H12O5S — CID 174835115

IUPAC6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CCOC1(S(=O)(=O)O)C=CC=CC1O
InChIInChI=1S/C9H12O5S/c1-2-7-14-9(15(11,12)13)6-4-3-5-8(9)10/h2-6,8,10H,1,7H2,(H,11,12,13)
InChIKeyYSIWFVUBAXHBKR-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.26
Rot. Bonds4

About 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid

6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 174835115) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid
PubChem CID174835115
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid
SMILESC=CCOC1(S(=O)(=O)O)C=CC=CC1O
InChIInChI=1S/C9H12O5S/c1-2-7-14-9(15(11,12)13)6-4-3-5-8(9)10/h2-6,8,10H,1,7H2,(H,11,12,13)
InChIKeyYSIWFVUBAXHBKR-UHFFFAOYSA-N
XLogP0.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.26
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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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid (CID 174835115) is 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid is C=CCOC1(S(=O)(=O)O)C=CC=CC1O.
What is the InChIKey of 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is YSIWFVUBAXHBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-2-7-14-9(15(11,12)13)6-4-3-5-8(9)10/h2-6,8,10H,1,7H2,(H,11,12,13).
What are the key properties of 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid?
6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 232.26 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-prop-2-enoxycyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 174835115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).