3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane

C9H16O3S — CID 158241854

IUPAC3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane
SMILESC.CC1C=CC(S(=O)(=O)O)=CC1C
InChIInChI=1S/C8H12O3S.CH4/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-7H,1-2H3,(H,9,10,11);1H4
InChIKeyGFQDSVSXQFPHSV-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.24
Rot. Bonds1

About 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane

3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane (PubChem CID 158241854) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane.

Molecular Properties

Compound Name3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane
PubChem CID158241854
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane
SMILESC.CC1C=CC(S(=O)(=O)O)=CC1C
InChIInChI=1S/C8H12O3S.CH4/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-7H,1-2H3,(H,9,10,11);1H4
InChIKeyGFQDSVSXQFPHSV-UHFFFAOYSA-N
XLogP2.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.24
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

4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 175808045
(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine
CID 164736851
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
ethane;2-fluoro-5,6-dimethylcyclohexa-1,3-diene
CID 144993516
3,4-dihydroxycyclohexa-1,5-diene-1,3-disulfonic acid
CID 18374249
4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid
CID 172794494
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen
CID 143594251
4,5-dimethylcyclohexa-2,6-diene-1,2-diol
CID 58085910
(1S,2S)-2-methyl-5-methylsulfonyl-1,2-dihydronaphthalen-1-ol
CID 58325699
3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 154059355
1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid
CID 170560989
3-methyl-1-(3-methylcyclobuten-1-yl)sulfonylcyclobutene
CID 141000803

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane?
The IUPAC name of 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane (CID 158241854) is 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane.
What is the SMILES notation for 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane?
The canonical SMILES for 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane is C.CC1C=CC(S(=O)(=O)O)=CC1C.
What is the InChIKey of 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane?
The InChIKey is GFQDSVSXQFPHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S.CH4/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-7H,1-2H3,(H,9,10,11);1H4.
What are the key properties of 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane?
3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane has a molecular weight of 204.29 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane is sourced from PubChem (CID 158241854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).