(1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol

C16H22O5S — CID 10616125

IUPAC(1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol
SMILESCCOC1(OCC)CC(S(=O)(=O)c2ccc(C)cc2)=C[C@@H]1O
InChIInChI=1S/C16H22O5S/c1-4-20-16(21-5-2)11-14(10-15(16)17)22(18,19)13-8-6-12(3)7-9-13/h6-10,15,17H,4-5,11H2,1-3H3/t15-/m0/s1
InChIKeyBARIYUUAIYVXJT-HNNXBMFYSA-N
MW326.41 g/mol
LogP2.19
Rot. Bonds6

About (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol

(1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol (PubChem CID 10616125) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol
PubChem CID10616125
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name(1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol
SMILESCCOC1(OCC)CC(S(=O)(=O)c2ccc(C)cc2)=C[C@@H]1O
InChIInChI=1S/C16H22O5S/c1-4-20-16(21-5-2)11-14(10-15(16)17)22(18,19)13-8-6-12(3)7-9-13/h6-10,15,17H,4-5,11H2,1-3H3/t15-/m0/s1
InChIKeyBARIYUUAIYVXJT-HNNXBMFYSA-N
XLogP2.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
[(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate
CID 44597237
1-methyl-4-(3,3,5,5-tetramethylcyclohexen-1-yl)sulfonylbenzene
CID 11289355
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559

Frequently Asked Questions

What is the IUPAC name of (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol?
The IUPAC name of (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol (CID 10616125) is (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol.
What is the SMILES notation for (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol?
The canonical SMILES for (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol is CCOC1(OCC)CC(S(=O)(=O)c2ccc(C)cc2)=C[C@@H]1O.
What is the InChIKey of (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol?
The InChIKey is BARIYUUAIYVXJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-4-20-16(21-5-2)11-14(10-15(16)17)22(18,19)13-8-6-12(3)7-9-13/h6-10,15,17H,4-5,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol?
(1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol has a molecular weight of 326.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol is sourced from PubChem (CID 10616125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).