3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid

C9H12O3S — CID 163879364

IUPAC3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C1C(S(=O)(=O)O)=CC(C)=CC1C
InChIInChI=1S/C9H12O3S/c1-6-4-7(2)8(3)9(5-6)13(10,11)12/h4-5,7H,3H2,1-2H3,(H,10,11,12)
InChIKeyPRTHCORGSVRUPG-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.91
Rot. Bonds1

About 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid

3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 163879364) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
PubChem CID163879364
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C1C(S(=O)(=O)O)=CC(C)=CC1C
InChIInChI=1S/C9H12O3S/c1-6-4-7(2)8(3)9(5-6)13(10,11)12/h4-5,7H,3H2,1-2H3,(H,10,11,12)
InChIKeyPRTHCORGSVRUPG-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3,5-dimethylcyclopenta-1,3-diene
CID 91803964
2-methylidene-5-sulfocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174800379
(8Z)-3-methyl-7-methylidene-3,4-dihydroazonine-6-sulfonic acid
CID 174025780
4,6-dimethyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-one
CID 173111909
(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid
CID 118358557
2,4-dimethyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 10654267
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
3,5,6-trimethylcyclohexa-2,4-dien-1-ol
CID 152794150
(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 123330518
2,4,6-trimethyl-2H-pyridine-1-carboxylic acid
CID 175821443
3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane
CID 158241854
5-chloro-1,3-dimethylcyclopenta-1,3-diene
CID 174422418

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid (CID 163879364) is 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid is C=C1C(S(=O)(=O)O)=CC(C)=CC1C.
What is the InChIKey of 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is PRTHCORGSVRUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-6-4-7(2)8(3)9(5-6)13(10,11)12/h4-5,7H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid?
3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 200.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 163879364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).