6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid

C8H14O4S — CID 163786127

IUPAC6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=CC(C)C(O)C(S(=O)(=O)O)C1
InChIInChI=1S/C8H14O4S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3,6-9H,4H2,1-2H3,(H,10,11,12)
InChIKeyMSSFKVQCAVMGQR-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.59
Rot. Bonds1

About 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid

6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid (PubChem CID 163786127) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid
PubChem CID163786127
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid
SMILESCC1=CC(C)C(O)C(S(=O)(=O)O)C1
InChIInChI=1S/C8H14O4S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3,6-9H,4H2,1-2H3,(H,10,11,12)
InChIKeyMSSFKVQCAVMGQR-UHFFFAOYSA-N
XLogP0.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxy-3,7-dimethyloct-6-ene-1-sulfonic acid
CID 103392
(3R,6R,7S,8aR)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061914
(3R,6R,7S,8aR)-3,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10105347
1-Hydroxy-2-(4-propan-2-ylcyclohexen-1-yl)ethanesulfonic acid
CID 20227016
(E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonic acid
CID 117748625
sodium (E)-1,9-dihydroxy-5,9-dimethyldec-4-ene-1-sulfonate
CID 140695310
1-Hydroxy-4-methyl-1,2,4a,7,8,8a-hexahydronaphthalene-2-sulfonic acid
CID 164064516
(3R,6R,7S,8aS)-6-butyl-3-methyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10061915
(3R,6R,7S,8aS)-3,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10331505
(3S,6S,7R,8aS)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 10978218
(3S,6R,7R,8aR)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11118808
(3S,6S,7R,8aR)-6-methyl-1,1-dioxo-3-propyl-3,4,6,7,8,8a-hexahydro-2,1lambda6-benzoxathiin-7-ol
CID 11129054

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid?
The IUPAC name of 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid (CID 163786127) is 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid is CC1=CC(C)C(O)C(S(=O)(=O)O)C1.
What is the InChIKey of 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid?
The InChIKey is MSSFKVQCAVMGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3,6-9H,4H2,1-2H3,(H,10,11,12).
What are the key properties of 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid?
6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid has a molecular weight of 206.26 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,5-dimethylcyclohex-3-ene-1-sulfonic acid is sourced from PubChem (CID 163786127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).