4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid

C8H11FO5S — CID 172794494

IUPAC4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid
SMILESCOC1C=C(S(=O)(=O)O)C=CC1(F)OC
InChIInChI=1S/C8H11FO5S/c1-13-7-5-6(15(10,11)12)3-4-8(7,9)14-2/h3-5,7H,1-2H3,(H,10,11,12)
InChIKeyQAAYGYUKKNIOPE-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.66
Rot. Bonds3

About 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid

4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 172794494) has the molecular formula C8H11FO5S and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid
PubChem CID172794494
Molecular FormulaC8H11FO5S
Molecular Weight238.24 g/mol
Exact Mass238.03
IUPAC Name4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid
SMILESCOC1C=C(S(=O)(=O)O)C=CC1(F)OC
InChIInChI=1S/C8H11FO5S/c1-13-7-5-6(15(10,11)12)3-4-8(7,9)14-2/h3-5,7H,1-2H3,(H,10,11,12)
InChIKeyQAAYGYUKKNIOPE-UHFFFAOYSA-N
XLogP0.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid
CID 88598414
3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane
CID 158241854
1-nitrocyclohexa-3,5-diene-1,2,4-trisulfonic acid
CID 170560989
1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid
CID 19825486
4-hydroxy-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 86650355
1-amino-6-methoxycyclohexa-2,4-diene-1-sulfonic acid
CID 154183055
4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol
CID 175000021
4-deuterio-4-methylcyclohexa-1,5-diene-1-sulfonic acid
CID 175808045
(1R,5S)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 12936375
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
3-(3,4-dimethoxy-4-methylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 151417601
1-amino-4-methoxycyclohexa-2,5-diene-1-sulfonic acid
CID 19774500

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid (CID 172794494) is 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid is COC1C=C(S(=O)(=O)O)C=CC1(F)OC.
What is the InChIKey of 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is QAAYGYUKKNIOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO5S/c1-13-7-5-6(15(10,11)12)3-4-8(7,9)14-2/h3-5,7H,1-2H3,(H,10,11,12).
What are the key properties of 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid?
4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 238.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 172794494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).