(1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol

C6H7FO2 — CID 2725057

IUPAC(1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(F)=CC=C[C@@H]1O
InChIInChI=1S/C6H7FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m0/s1
InChIKeyJSCDWTRUIYAHIC-NTSWFWBYSA-N
MW130.12 g/mol
LogP0.13
Rot. Bonds

About (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol

(1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol (PubChem CID 2725057) has the molecular formula C6H7FO2 and a molecular weight of 130.12 g/mol. Its IUPAC name is (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol
PubChem CID2725057
Molecular FormulaC6H7FO2
Molecular Weight130.12 g/mol
Exact Mass130.04
IUPAC Name(1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol
SMILESO[C@@H]1C(F)=CC=C[C@@H]1O
InChIInChI=1S/C6H7FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m0/s1
InChIKeyJSCDWTRUIYAHIC-NTSWFWBYSA-N
XLogP0.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.12
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R)-cyclohexa-3,5-diene-1,2-diol
CID 149186
Cis-1,2-dihydrocatechol
CID 176951
5,6-Dihydroxycyclohexa-1,3-diene
CID 418
(1S,2S)-cyclohexa-3,5-diene-1,2-diol
CID 152287
(1S-cis)-3-Bromo-3,5-cyclohexadiene-1,2-diol
CID 11830237
(2E,4E)-octa-2,4-diene-1,6,7-triol
CID 139591691
(2S,3S,4E)-hepta-4,6-diene-2,3-diol
CID 156581778
Octa-2,4-diene-1,6,7-triol
CID 162814534
(2S,3S,4E,6E)-nona-4,6,8-triene-2,3-diol
CID 162972311
3-Bromo-3,5-cyclohexadiene-1,2-diol
CID 134067
Bromobenzene-3,4-dihydrodiol
CID 158239
3,5-Cyclohexadiene-1,2-diol, 3-fluoro-, cis-
CID 8030063

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol (CID 2725057) is (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol is O[C@@H]1C(F)=CC=C[C@@H]1O.
What is the InChIKey of (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol?
The InChIKey is JSCDWTRUIYAHIC-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H7FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m0/s1.
What are the key properties of (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol?
(1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol has a molecular weight of 130.12 g/mol, XLogP of 0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-fluorocyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 2725057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).