[(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid

C8H12O5S — CID 163942777

IUPAC[(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid
SMILESCC1(O)C=C(CS(=O)(=O)O)C=C[C@@H]1O
InChIInChI=1S/C8H12O5S/c1-8(10)4-6(2-3-7(8)9)5-14(11,12)13/h2-4,7,9-10H,5H2,1H3,(H,11,12,13)/t7-,8?/m0/s1
InChIKeyRSLMFZKWSICLKU-JAMMHHFISA-N
MW220.25 g/mol
LogP-0.52
Rot. Bonds2

About [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid

[(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid (PubChem CID 163942777) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid
PubChem CID163942777
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name[(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid
SMILESCC1(O)C=C(CS(=O)(=O)O)C=C[C@@H]1O
InChIInChI=1S/C8H12O5S/c1-8(10)4-6(2-3-7(8)9)5-14(11,12)13/h2-4,7,9-10H,5H2,1H3,(H,11,12,13)/t7-,8?/m0/s1
InChIKeyRSLMFZKWSICLKU-JAMMHHFISA-N
XLogP-0.52
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid?
The IUPAC name of [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid (CID 163942777) is [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid.
What is the SMILES notation for [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid?
The canonical SMILES for [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid is CC1(O)C=C(CS(=O)(=O)O)C=C[C@@H]1O.
What is the InChIKey of [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid?
The InChIKey is RSLMFZKWSICLKU-JAMMHHFISA-N. The full InChI is InChI=1S/C8H12O5S/c1-8(10)4-6(2-3-7(8)9)5-14(11,12)13/h2-4,7,9-10H,5H2,1H3,(H,11,12,13)/t7-,8?/m0/s1.
What are the key properties of [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid?
[(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid has a molecular weight of 220.25 g/mol, XLogP of -0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,4-dihydroxy-3-methylcyclohexa-1,5-dien-1-yl]methanesulfonic acid is sourced from PubChem (CID 163942777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).