(1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

C7H7FO4 — CID 23724764

IUPAC(1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C(F)=CC=C[C@@H]1O
InChIInChI=1S/C7H7FO4/c8-4-2-1-3-5(9)7(4,12)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1
InChIKeyMRJAXZUNYLKGBV-CAHLUQPWSA-N
MW174.13 g/mol
LogP-0.41
Rot. Bonds1

About (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

(1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 23724764) has the molecular formula C7H7FO4 and a molecular weight of 174.13 g/mol. Its IUPAC name is (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID23724764
Molecular FormulaC7H7FO4
Molecular Weight174.13 g/mol
Exact Mass174.03
IUPAC Name(1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C(F)=CC=C[C@@H]1O
InChIInChI=1S/C7H7FO4/c8-4-2-1-3-5(9)7(4,12)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1
InChIKeyMRJAXZUNYLKGBV-CAHLUQPWSA-N
XLogP-0.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
CID 9543092
(1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 9543121
(1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid
CID 440977
3-Chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate
CID 25202652
5-Chloro-3,5-cyclohexadiene-l,2-diol-1-carboxylate
CID 25202963
(1R,6S)-1,6-dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543078
(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543091
1,6-Dihydroxy-2-methylcyclohexa-2,4-diene-1-carboxylate
CID 21145165
4-Hydro-3,4-dihydroxyisophthalate
CID 24856369
3-Fluorocyclohexadiene-cis,cis-1,2-diol-1-carboxylate
CID 9543398
1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate
CID 440414
1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 441156

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 23724764) is (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)[C@@]1(O)C(F)=CC=C[C@@H]1O.
What is the InChIKey of (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MRJAXZUNYLKGBV-CAHLUQPWSA-N. The full InChI is InChI=1S/C7H7FO4/c8-4-2-1-3-5(9)7(4,12)6(10)11/h1-3,5,9,12H,(H,10,11)/t5-,7+/m0/s1.
What are the key properties of (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
(1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 174.13 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-2-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 23724764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).