(1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol

C12H12O3S — CID 139192472

IUPAC(1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol
SMILESO=[S@@](C1=CC=C[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C12H12O3S/c13-10-7-4-8-11(12(10)14)16(15)9-5-2-1-3-6-9/h1-8,10,12-14H/t10-,12-,16+/m0/s1
InChIKeyMGFLFCRASXYEMA-KNHMANMVSA-N
MW236.29 g/mol
LogP0.97
Rot. Bonds2

About (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol

(1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol (PubChem CID 139192472) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol
PubChem CID139192472
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name(1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol
SMILESO=[S@@](C1=CC=C[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C12H12O3S/c13-10-7-4-8-11(12(10)14)16(15)9-5-2-1-3-6-9/h1-8,10,12-14H/t10-,12-,16+/m0/s1
InChIKeyMGFLFCRASXYEMA-KNHMANMVSA-N
XLogP0.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-[(S)-phenylsulfinyl]cyclohex-2-en-1-ol
CID 10922113
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(5-methylcyclohexa-1,3-dien-1-yl)sulfinylbenzene
CID 167281413
benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol
CID 71406115
benzenesulfinylbenzene;1,1-diaminourea
CID 174862633
4,5-dihydroxy-2-phenyl-4a,5-dihydro-4H-chromen-3-one
CID 174742399
benzenesulfinic acid;copper
CID 131882722
1-(benzenesulfinyl)-4-fluorobenzene
CID 21200956
benzenesulfinylbenzene;trichloro(methyl)silane
CID 68863151
(1S,2R)-3-(2-methoxyphenyl)cyclohexa-3,5-diene-1,2-diol
CID 11053126
3-(benzenesulfinyl)benzene-1,2-diol
CID 22256980
CID 66692277
CID 66692277

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol (CID 139192472) is (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol is O=[S@@](C1=CC=C[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol?
The InChIKey is MGFLFCRASXYEMA-KNHMANMVSA-N. The full InChI is InChI=1S/C12H12O3S/c13-10-7-4-8-11(12(10)14)16(15)9-5-2-1-3-6-9/h1-8,10,12-14H/t10-,12-,16+/m0/s1.
What are the key properties of (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol?
(1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol has a molecular weight of 236.29 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-[(R)-phenylsulfinyl]cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 139192472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).