(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one

C13H18O8S — CID 54543961

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one
SMILESCc1ccc(S(=O)(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(20,21)13(19)12(18)11(17)10(16)9(15)6-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyZFFYWQQOCYCYRX-WISYIIOYSA-N
MW334.35 g/mol
LogP-2.27
Rot. Bonds6

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one (PubChem CID 54543961) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one
PubChem CID54543961
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one
SMILESCc1ccc(S(=O)(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(20,21)13(19)12(18)11(17)10(16)9(15)6-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyZFFYWQQOCYCYRX-WISYIIOYSA-N
XLogP-2.27
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one (CID 54543961) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one is Cc1ccc(S(=O)(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one?
The InChIKey is ZFFYWQQOCYCYRX-WISYIIOYSA-N. The full InChI is InChI=1S/C13H18O8S/c1-7-2-4-8(5-3-7)22(20,21)13(19)12(18)11(17)10(16)9(15)6-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one has a molecular weight of 334.35 g/mol, XLogP of -2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(4-methylphenyl)sulfonylhexan-1-one is sourced from PubChem (CID 54543961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).