[(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite

C15H19BrO9S — CID 174606796

IUPAC[(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite
SMILESCC(=O)C1(OBr)O[C@H](C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H19BrO9S/c1-7-3-5-9(6-4-7)26(22,23)14(21)12-10(18)11(19)13(20)15(24-12,25-16)8(2)17/h3-6,10-14,18-21H,1-2H3/t10-,11-,12-,13-,14?,15?/m0/s1
InChIKeyFKHAYJIOEVCDBL-YXWMYDELSA-N
MW455.28 g/mol
LogP-0.82
Rot. Bonds5

About [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite

[(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite (PubChem CID 174606796) has the molecular formula C15H19BrO9S and a molecular weight of 455.28 g/mol. Its IUPAC name is [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite.

Molecular Properties

Compound Name[(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite
PubChem CID174606796
Molecular FormulaC15H19BrO9S
Molecular Weight455.28 g/mol
Exact Mass453.99
IUPAC Name[(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite
SMILESCC(=O)C1(OBr)O[C@H](C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H19BrO9S/c1-7-3-5-9(6-4-7)26(22,23)14(21)12-10(18)11(19)13(20)15(24-12,25-16)8(2)17/h3-6,10-14,18-21H,1-2H3/t10-,11-,12-,13-,14?,15?/m0/s1
InChIKeyFKHAYJIOEVCDBL-YXWMYDELSA-N
XLogP-0.82
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite?
The IUPAC name of [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite (CID 174606796) is [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite.
What is the SMILES notation for [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite?
The canonical SMILES for [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite is CC(=O)C1(OBr)O[C@H](C(O)S(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite?
The InChIKey is FKHAYJIOEVCDBL-YXWMYDELSA-N. The full InChI is InChI=1S/C15H19BrO9S/c1-7-3-5-9(6-4-7)26(22,23)14(21)12-10(18)11(19)13(20)15(24-12,25-16)8(2)17/h3-6,10-14,18-21H,1-2H3/t10-,11-,12-,13-,14?,15?/m0/s1.
What are the key properties of [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite?
[(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite has a molecular weight of 455.28 g/mol, XLogP of -0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6S)-2-acetyl-3,4,5-trihydroxy-6-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxan-2-yl] hypobromite is sourced from PubChem (CID 174606796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).