(2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one

C13H18O8S — CID 141075119

IUPAC(2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one
SMILESO=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H18O8S/c14-6-9(15)10(16)11(17)12(18)13(19)22(20,21)7-8-4-2-1-3-5-8/h1-5,9-12,14-18H,6-7H2/t9-,10+,11+,12-/m1/s1
InChIKeyCLBQCTNJXLWEQD-NOOOWODRSA-N
MW334.35 g/mol
LogP-2.44
Rot. Bonds7

About (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one

(2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one (PubChem CID 141075119) has the molecular formula C13H18O8S and a molecular weight of 334.35 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one
PubChem CID141075119
Molecular FormulaC13H18O8S
Molecular Weight334.35 g/mol
Exact Mass334.07
IUPAC Name(2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one
SMILESO=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H18O8S/c14-6-9(15)10(16)11(17)12(18)13(19)22(20,21)7-8-4-2-1-3-5-8/h1-5,9-12,14-18H,6-7H2/t9-,10+,11+,12-/m1/s1
InChIKeyCLBQCTNJXLWEQD-NOOOWODRSA-N
XLogP-2.44
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-(2-phenylethyl)hexanamide
CID 92529727
(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione
CID 90850426
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
(2S,3R,4R,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-phenylheptanamide
CID 7921985
(2R,3R,4R,5R)-1-(furan-2-yl)-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175779096
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374
4,5,6,7,8-pentahydroxy-1-phenyloct-1-en-3-one
CID 174420832
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one?
The IUPAC name of (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one (CID 141075119) is (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one.
What is the SMILES notation for (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one?
The canonical SMILES for (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one is O=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one?
The InChIKey is CLBQCTNJXLWEQD-NOOOWODRSA-N. The full InChI is InChI=1S/C13H18O8S/c14-6-9(15)10(16)11(17)12(18)13(19)22(20,21)7-8-4-2-1-3-5-8/h1-5,9-12,14-18H,6-7H2/t9-,10+,11+,12-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one?
(2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one has a molecular weight of 334.35 g/mol, XLogP of -2.44, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1-benzylsulfonyl-2,3,4,5,6-pentahydroxyhexan-1-one is sourced from PubChem (CID 141075119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).