1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid

C13H14O5S2 — CID 88522934

IUPAC1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid
SMILESCc1ccccc1S(=O)(=O)OC1(S(=O)O)C=CC=CC1
InChIInChI=1S/C13H14O5S2/c1-11-7-3-4-8-12(11)20(16,17)18-13(19(14)15)9-5-2-6-10-13/h2-9H,10H2,1H3,(H,14,15)
InChIKeyWKXNOEOHHQGGTA-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.13
Rot. Bonds4

About 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid

1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid (PubChem CID 88522934) has the molecular formula C13H14O5S2 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid
PubChem CID88522934
Molecular FormulaC13H14O5S2
Molecular Weight314.38 g/mol
Exact Mass314.03
IUPAC Name1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid
SMILESCc1ccccc1S(=O)(=O)OC1(S(=O)O)C=CC=CC1
InChIInChI=1S/C13H14O5S2/c1-11-7-3-4-8-12(11)20(16,17)18-13(19(14)15)9-5-2-6-10-13/h2-9H,10H2,1H3,(H,14,15)
InChIKeyWKXNOEOHHQGGTA-UHFFFAOYSA-N
XLogP2.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid?
The IUPAC name of 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid (CID 88522934) is 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid?
The canonical SMILES for 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid is Cc1ccccc1S(=O)(=O)OC1(S(=O)O)C=CC=CC1.
What is the InChIKey of 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid?
The InChIKey is WKXNOEOHHQGGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S2/c1-11-7-3-4-8-12(11)20(16,17)18-13(19(14)15)9-5-2-6-10-13/h2-9H,10H2,1H3,(H,14,15).
What are the key properties of 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid?
1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid has a molecular weight of 314.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid is sourced from PubChem (CID 88522934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).