6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid

C7H8O5S2 — CID 150519078

IUPAC6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(S)S(=O)(=O)O
InChIInChI=1S/C7H8O5S2/c8-6(9)5-3-1-2-4-7(5,13)14(10,11)12/h1-5,13H,(H,8,9)(H,10,11,12)
InChIKeyIBLDTIPYBMPFFB-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.33
Rot. Bonds2

About 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid

6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150519078) has the molecular formula C7H8O5S2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150519078
Molecular FormulaC7H8O5S2
Molecular Weight236.27 g/mol
Exact Mass235.98
IUPAC Name6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(S)S(=O)(=O)O
InChIInChI=1S/C7H8O5S2/c8-6(9)5-3-1-2-4-7(5,13)14(10,11)12/h1-5,13H,(H,8,9)(H,10,11,12)
InChIKeyIBLDTIPYBMPFFB-UHFFFAOYSA-N
XLogP0.33
TPSA91.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
6-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-diene-1-carboxylic acid
CID 69362107
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
6-iodo-6-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 67579930
6-(2-boronoethyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 66855480
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
1-[2-(dimethylamino)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174570094
1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 150625648
CID 172830707
CID 172830707

Frequently Asked Questions

What is the IUPAC name of 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid (CID 150519078) is 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(S)S(=O)(=O)O.
What is the InChIKey of 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is IBLDTIPYBMPFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S2/c8-6(9)5-3-1-2-4-7(5,13)14(10,11)12/h1-5,13H,(H,8,9)(H,10,11,12).
What are the key properties of 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid?
6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanyl-6-sulfocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150519078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).