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

C7H7FO4 — CID 23724765

IUPAC(1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C=CC=C[C@@]1(O)F
InChIInChI=1S/C7H7FO4/c8-7(12)4-2-1-3-6(7,11)5(9)10/h1-4,11-12H,(H,9,10)/t6-,7-/m0/s1
InChIKeyNFSYZVMLOFNIDD-BQBZGAKWSA-N
MW174.13 g/mol
LogP-0.41
Rot. Bonds1

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

(1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 23724765) has the molecular formula C7H7FO4 and a molecular weight of 174.13 g/mol. Its IUPAC name is (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID23724765
Molecular FormulaC7H7FO4
Molecular Weight174.13 g/mol
Exact Mass174.03
IUPAC Name(1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C=CC=C[C@@]1(O)F
InChIInChI=1S/C7H7FO4/c8-7(12)4-2-1-3-6(7,11)5(9)10/h1-4,11-12H,(H,9,10)/t6-,7-/m0/s1
InChIKeyNFSYZVMLOFNIDD-BQBZGAKWSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 23724765) is (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is O=C(O)[C@@]1(O)C=CC=C[C@@]1(O)F.
What is the InChIKey of (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NFSYZVMLOFNIDD-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H7FO4/c8-7(12)4-2-1-3-6(7,11)5(9)10/h1-4,11-12H,(H,9,10)/t6-,7-/m0/s1.
What are the key properties of (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
(1S,6R)-6-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 (1S,6R)-6-fluoro-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 23724765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).