2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid

C13H10O4S — CID 141113520

IUPAC2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)=CC=CC1=S(=O)=O
InChIInChI=1S/C13H10O4S/c14-13(15)12-10(9-5-2-1-3-6-9)7-4-8-11(12)18(16)17/h1-8,12H,(H,14,15)
InChIKeyHRGPMRPSKAWLFM-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.39
Rot. Bonds2

About 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid

2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141113520) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141113520
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(c2ccccc2)=CC=CC1=S(=O)=O
InChIInChI=1S/C13H10O4S/c14-13(15)12-10(9-5-2-1-3-6-9)7-4-8-11(12)18(16)17/h1-8,12H,(H,14,15)
InChIKeyHRGPMRPSKAWLFM-UHFFFAOYSA-N
XLogP1.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 87282734
6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid
CID 87845043
3-phenyl-2H-pyran-2-carboxamide
CID 150705883
6-chloro-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
CID 88641364
(5-propan-2-ylcyclopenta-1,3-dien-1-yl)benzene
CID 175483220
cyclobutadienylbenzene
CID 86042442
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
CID 140998474
(6-chloro-6-fluoro-2-phenylcyclohexa-2,4-dien-1-yl)carbamic acid
CID 68832498
benzene;bis(1,1'-biphenyl);methane
CID 158742993
CID 90073553
CID 90073553

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid (CID 141113520) is 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C(c2ccccc2)=CC=CC1=S(=O)=O.
What is the InChIKey of 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HRGPMRPSKAWLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c14-13(15)12-10(9-5-2-1-3-6-9)7-4-8-11(12)18(16)17/h1-8,12H,(H,14,15).
What are the key properties of 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid?
2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141113520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).