(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate

C13H15IO5S — CID 76606887

IUPAC(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC3C(I)COC23)cc1
InChIInChI=1S/C13H15IO5S/c1-8-2-4-9(5-3-8)20(15,16)19-11-7-18-12-10(14)6-17-13(11)12/h2-5,10-13H,6-7H2,1H3
InChIKeyRAQXHUFHGQKGNB-UHFFFAOYSA-N
MW410.23 g/mol
LogP1.67
Rot. Bonds3

About (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate

(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate (PubChem CID 76606887) has the molecular formula C13H15IO5S and a molecular weight of 410.23 g/mol. Its IUPAC name is (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
PubChem CID76606887
Molecular FormulaC13H15IO5S
Molecular Weight410.23 g/mol
Exact Mass409.97
IUPAC Name(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2COC3C(I)COC23)cc1
InChIInChI=1S/C13H15IO5S/c1-8-2-4-9(5-3-8)20(15,16)19-11-7-18-12-10(14)6-17-13(11)12/h2-5,10-13H,6-7H2,1H3
InChIKeyRAQXHUFHGQKGNB-UHFFFAOYSA-N
XLogP1.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
[(3S,3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 87179116
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 11482993
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1R,2S,6R,8S,9R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 4-methylbenzenesulfonate
CID 100909035
[(2R,4S,5R)-2-isocyano-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 170519524
[(3R,3aR,6R,6aS)-3-hydroxy-4-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-6-yl] 4-methylbenzenesulfonate
CID 87928754
[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
CID 118540354
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624

Frequently Asked Questions

What is the IUPAC name of (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate (CID 76606887) is (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2COC3C(I)COC23)cc1.
What is the InChIKey of (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is RAQXHUFHGQKGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO5S/c1-8-2-4-9(5-3-8)20(15,16)19-11-7-18-12-10(14)6-17-13(11)12/h2-5,10-13H,6-7H2,1H3.
What are the key properties of (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate?
(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 410.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 76606887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).