(4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine

C9H14O4S — CID 101047555

IUPAC(4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine
SMILESCS(=O)(=O)[C@@H]1C=CC[C@@H]2COCO[C@H]21
InChIInChI=1S/C9H14O4S/c1-14(10,11)8-4-2-3-7-5-12-6-13-9(7)8/h2,4,7-9H,3,5-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeySRLPNVQKIMFZFM-IWSPIJDZSA-N
MW218.27 g/mol
LogP0.35
Rot. Bonds1

About (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine

(4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine (PubChem CID 101047555) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name(4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine
PubChem CID101047555
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine
SMILESCS(=O)(=O)[C@@H]1C=CC[C@@H]2COCO[C@H]21
InChIInChI=1S/C9H14O4S/c1-14(10,11)8-4-2-3-7-5-12-6-13-9(7)8/h2,4,7-9H,3,5-6H2,1H3/t7-,8-,9-/m1/s1
InChIKeySRLPNVQKIMFZFM-IWSPIJDZSA-N
XLogP0.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine with MolForge

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Related Compounds

(4aR,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 13133853
[(4S,5R)-4-[(4R,5S)-5-acetyloxy-1,3-dioxan-4-yl]-1,3-dioxan-5-yl] acetate
CID 121015837
1,3-dioxan-5-yl methanesulfonate
CID 87145113
6-oxabicyclo[3.2.0]hept-3-ene
CID 176739282
3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-ol
CID 130152044
N-(1,3-dioxolan-4-yl)acetamide
CID 67192532
[4-(4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-1,3-dioxan-5-yl] acetate
CID 538356
(5-methoxycyclopent-2-en-1-yl)methanesulfonic acid
CID 166656456
[(4R,4aR,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methanol
CID 130978557
2-(1,3-dioxolan-4-yl)-N-methylcyclopropane-1-sulfonamide
CID 71078470
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate
CID 158066994
2-(1,3-dioxolan-4-yl)-1-methylcyclopropane-1-sulfonamide
CID 71078472

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine?
The IUPAC name of (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine (CID 101047555) is (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine.
What is the SMILES notation for (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine?
The canonical SMILES for (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine is CS(=O)(=O)[C@@H]1C=CC[C@@H]2COCO[C@H]21.
What is the InChIKey of (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine?
The InChIKey is SRLPNVQKIMFZFM-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H14O4S/c1-14(10,11)8-4-2-3-7-5-12-6-13-9(7)8/h2,4,7-9H,3,5-6H2,1H3/t7-,8-,9-/m1/s1.
What are the key properties of (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine?
(4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine has a molecular weight of 218.27 g/mol, XLogP of 0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-8-methylsulfonyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxine is sourced from PubChem (CID 101047555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).