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

C8H12O4S — CID 11252695

IUPAC(1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol
SMILESCCS(=O)(=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O4S/c1-2-13(11,12)7-5-3-4-6(9)8(7)10/h3-6,8-10H,2H2,1H3/t6-,8-/m0/s1
InChIKeyHCPUWBRCPBEDFF-XPUUQOCRSA-N
MW204.25 g/mol
LogP-0.40
Rot. Bonds2

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

(1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol (PubChem CID 11252695) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol
PubChem CID11252695
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol
SMILESCCS(=O)(=O)C1=CC=C[C@H](O)[C@@H]1O
InChIInChI=1S/C8H12O4S/c1-2-13(11,12)7-5-3-4-6(9)8(7)10/h3-6,8-10H,2H2,1H3/t6-,8-/m0/s1
InChIKeyHCPUWBRCPBEDFF-XPUUQOCRSA-N
XLogP-0.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
Propylidene-2,3-dihydroxy-1,4-bis(methyl sulfinyl)butane monohydrate
CID 129777797
4-(3,4,4-Trihydroxycyclohexa-1,5-dien-1-yl)sulfinylcyclohexa-3,5-diene-1,1,2-triol
CID 67820682
4-(3,4,4-Trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol
CID 67821005
6-(6-Hydroxy-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-6-methylcyclohexa-2,4-dien-1-ol
CID 70250338
4-(4-Hydroxy-3-methylidenecyclohexa-1,5-dien-1-yl)sulfonyl-6-methylidenecyclohexa-2,4-dien-1-ol
CID 141036187
6-Methoxy-1-methylsulfonylcyclohexa-2,4-dien-1-ol
CID 141314963
1-(1,6-Dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol
CID 150461636
4-(4-Hydroxycyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-ol
CID 153683515
6-(6,6-Dihydroxycyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
CID 153967838
1-(1,6-Dihydroxycyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,2-diol
CID 158137353
[(5S,6S)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]-ethenyl-methyliodanuidylsulfanium
CID 163528834

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol (CID 11252695) is (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol is CCS(=O)(=O)C1=CC=C[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is HCPUWBRCPBEDFF-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H12O4S/c1-2-13(11,12)7-5-3-4-6(9)8(7)10/h3-6,8-10H,2H2,1H3/t6-,8-/m0/s1.
What are the key properties of (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol?
(1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 204.25 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 11252695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).