3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate

C16H23IO7S — CID 11005418

IUPAC3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H]2O[C@H](CI)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H23IO7S/c1-10-4-6-11(7-5-10)25(21,22)23-8-2-3-12-14(18)16(20)15(19)13(9-17)24-12/h4-7,12-16,18-20H,2-3,8-9H2,1H3/t12-,13+,14-,15+,16+/m0/s1
InChIKeyZEAAWZMXYKQLDM-ZVDSWSACSA-N
MW486.32 g/mol
LogP0.77
Rot. Bonds7

About 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate

3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate (PubChem CID 11005418) has the molecular formula C16H23IO7S and a molecular weight of 486.32 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate
PubChem CID11005418
Molecular FormulaC16H23IO7S
Molecular Weight486.32 g/mol
Exact Mass486.02
IUPAC Name3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H]2O[C@H](CI)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H23IO7S/c1-10-4-6-11(7-5-10)25(21,22)23-8-2-3-12-14(18)16(20)15(19)13(9-17)24-12/h4-7,12-16,18-20H,2-3,8-9H2,1H3/t12-,13+,14-,15+,16+/m0/s1
InChIKeyZEAAWZMXYKQLDM-ZVDSWSACSA-N
XLogP0.77
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
11-(1,3-dioxolan-2-yl)undecyl 4-methylbenzenesulfonate
CID 10430997
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
CID 117066252
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate (CID 11005418) is 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@@H]2O[C@H](CI)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is ZEAAWZMXYKQLDM-ZVDSWSACSA-N. The full InChI is InChI=1S/C16H23IO7S/c1-10-4-6-11(7-5-10)25(21,22)23-8-2-3-12-14(18)16(20)15(19)13(9-17)24-12/h4-7,12-16,18-20H,2-3,8-9H2,1H3/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate?
3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 486.32 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(iodomethyl)oxan-2-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11005418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).