(1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol

C11H14O3S — CID 163867959

IUPAC(1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol
SMILESC=CC1=CC(S(=O)(=O)C2CC2)=CC[C@@H]1O
InChIInChI=1S/C11H14O3S/c1-2-8-7-10(5-6-11(8)12)15(13,14)9-3-4-9/h2,5,7,9,11-12H,1,3-4,6H2/t11-/m0/s1
InChIKeyPIHHCTNBMRFNTR-NSHDSACASA-N
MW226.30 g/mol
LogP1.32
Rot. Bonds3

About (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol

(1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol (PubChem CID 163867959) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol
PubChem CID163867959
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name(1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol
SMILESC=CC1=CC(S(=O)(=O)C2CC2)=CC[C@@H]1O
InChIInChI=1S/C11H14O3S/c1-2-8-7-10(5-6-11(8)12)15(13,14)9-3-4-9/h2,5,7,9,11-12H,1,3-4,6H2/t11-/m0/s1
InChIKeyPIHHCTNBMRFNTR-NSHDSACASA-N
XLogP1.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-3-(R-methylsulfinylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11769286
4-(4-Hydroxy-3-methylidenecyclohexa-1,5-dien-1-yl)sulfonyl-6-methylidenecyclohexa-2,4-dien-1-ol
CID 141036187
4-(4-Hydroxycyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-ol
CID 153683515
4-(4-Hydroxycyclohex-2-en-1-yl)sulfonylcyclohexa-2,4-dien-1-olate
CID 164135090
3-[(Methanesulfinyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 5231829
(E)-1-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)but-2-en-1-ol
CID 10899693
(1S,2R)-3-[[(S)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11009363
(1S,2R)-3-[[(S)-ethylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11084897
(1S,2R)-3-[[(S)-methylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11095364
(1S,2R)-3-[[(R)-ethylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11117110
(1S,2R)-3-[[(R)-propylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11127677
(1S,2S)-3-ethylsulfonylcyclohexa-3,5-diene-1,2-diol
CID 11252695

Frequently Asked Questions

What is the IUPAC name of (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol?
The IUPAC name of (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol (CID 163867959) is (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol is C=CC1=CC(S(=O)(=O)C2CC2)=CC[C@@H]1O.
What is the InChIKey of (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol?
The InChIKey is PIHHCTNBMRFNTR-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-8-7-10(5-6-11(8)12)15(13,14)9-3-4-9/h2,5,7,9,11-12H,1,3-4,6H2/t11-/m0/s1.
What are the key properties of (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol?
(1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol has a molecular weight of 226.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-cyclopropylsulfonyl-2-ethenylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 163867959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).