6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid

C7H6O3S — CID 88639766

IUPAC6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=S=C1C=CC=CC1C(=O)O
InChIInChI=1S/C7H6O3S/c8-7(9)5-3-1-2-4-6(5)11-10/h1-5H,(H,8,9)
InChIKeyFIMTYJFVZUMJAS-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.20
Rot. Bonds1

About 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid

6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 88639766) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID88639766
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=S=C1C=CC=CC1C(=O)O
InChIInChI=1S/C7H6O3S/c8-7(9)5-3-1-2-4-6(5)11-10/h1-5H,(H,8,9)
InChIKeyFIMTYJFVZUMJAS-UHFFFAOYSA-N
XLogP0.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid (CID 88639766) is 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid is O=S=C1C=CC=CC1C(=O)O.
What is the InChIKey of 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FIMTYJFVZUMJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c8-7(9)5-3-1-2-4-6(5)11-10/h1-5H,(H,8,9).
What are the key properties of 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid?
6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 170.19 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 88639766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).