(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C8H12O3S — CID 124527543

IUPAC(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC[C@H]1C=CC=C[C@@]1(C)S(=O)(=O)O
InChIInChI=1S/C8H12O3S/c1-7-5-3-4-6-8(7,2)12(9,10)11/h3-7H,1-2H3,(H,9,10,11)/t7-,8+/m0/s1
InChIKeyGDJZZWYLFXAGFH-JGVFFNPUSA-N
MW188.25 g/mol
LogP1.39
Rot. Bonds1

About (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 124527543) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID124527543
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESC[C@H]1C=CC=C[C@@]1(C)S(=O)(=O)O
InChIInChI=1S/C8H12O3S/c1-7-5-3-4-6-8(7,2)12(9,10)11/h3-7H,1-2H3,(H,9,10,11)/t7-,8+/m0/s1
InChIKeyGDJZZWYLFXAGFH-JGVFFNPUSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.39
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

5-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylsulfonylsulfonylsulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141143563
calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate
CID 140991949
1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium
CID 155713195
5,6-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141073371
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 140969540
(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141183010
5-iodo-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 150104265
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 140979928
(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 66826478
1-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 150816987
1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 154183055

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 124527543) is (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is C[C@H]1C=CC=C[C@@]1(C)S(=O)(=O)O.
What is the InChIKey of (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is GDJZZWYLFXAGFH-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H12O3S/c1-7-5-3-4-6-8(7,2)12(9,10)11/h3-7H,1-2H3,(H,9,10,11)/t7-,8+/m0/s1.
What are the key properties of (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 188.25 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 124527543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).