4,5-dimethylcyclohexa-1,3-diene-1-sulfonate

C8H11O3S- — CID 163563017

IUPAC4,5-dimethylcyclohexa-1,3-diene-1-sulfonate
SMILESCC1=CC=C(S(=O)(=O)[O-])CC1C
InChIInChI=1S/C8H12O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-4,7H,5H2,1-2H3,(H,9,10,11)/p-1
InChIKeyFSVYPALHPRTSFH-UHFFFAOYSA-M
MW187.24 g/mol
LogP1.40
Rot. Bonds1

About 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate

4,5-dimethylcyclohexa-1,3-diene-1-sulfonate (PubChem CID 163563017) has the molecular formula C8H11O3S- and a molecular weight of 187.24 g/mol. Its IUPAC name is 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Name4,5-dimethylcyclohexa-1,3-diene-1-sulfonate
PubChem CID163563017
Molecular FormulaC8H11O3S-
Molecular Weight187.24 g/mol
Exact Mass187.04
IUPAC Name4,5-dimethylcyclohexa-1,3-diene-1-sulfonate
SMILESCC1=CC=C(S(=O)(=O)[O-])CC1C
InChIInChI=1S/C8H12O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-4,7H,5H2,1-2H3,(H,9,10,11)/p-1
InChIKeyFSVYPALHPRTSFH-UHFFFAOYSA-M
XLogP1.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-1-methylsulfonylcyclohexa-1,3-diene
CID 122541980
5-hydroxy-4-methylcyclohexa-1,3-diene-1-sulfonic acid
CID 174376195
3-methyl-1-(3-methylcyclobuten-1-yl)sulfonylcyclobutene
CID 141000803
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane
CID 143028089
cyclohexa-1,3-dien-1-yl-(4,5-dimethylcyclohexa-1,3-dien-1-yl)methanone
CID 143897034
azanium 4H-benzotriazole-5-sulfonate
CID 87932721
5-methylcyclohexa-1,3-diene-1-sulfonamide
CID 134238552
1,4,5,8-tetramethyl-4a,8a-dihydronaphthalene
CID 123483925
(3S)-1,3-dimethylcyclobutene
CID 58737300
4-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
CID 142196366
(5E,9E)-2,4,5,7,8,10-hexamethyl-3,4,7,8-tetrahydroazecine
CID 134526812

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate (CID 163563017) is 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate is CC1=CC=C(S(=O)(=O)[O-])CC1C.
What is the InChIKey of 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate?
The InChIKey is FSVYPALHPRTSFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O3S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-4,7H,5H2,1-2H3,(H,9,10,11)/p-1.
What are the key properties of 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate?
4,5-dimethylcyclohexa-1,3-diene-1-sulfonate has a molecular weight of 187.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylcyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 163563017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).