(2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol

C11H16O4S — CID 15731033

IUPAC(2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol
SMILESCC[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O4S/c1-2-10(12)11(13)8-16(14,15)9-6-4-3-5-7-9/h3-7,10-13H,2,8H2,1H3/t10-,11+/m0/s1
InChIKeyKHQKJRPXXJYLIJ-WDEREUQCSA-N
MW244.31 g/mol
LogP0.59
Rot. Bonds5

About (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol

(2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol (PubChem CID 15731033) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol.

Molecular Properties

Compound Name(2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol
PubChem CID15731033
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name(2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol
SMILESCC[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O4S/c1-2-10(12)11(13)8-16(14,15)9-6-4-3-5-7-9/h3-7,10-13H,2,8H2,1H3/t10-,11+/m0/s1
InChIKeyKHQKJRPXXJYLIJ-WDEREUQCSA-N
XLogP0.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Phenylthio)-2-propanol
CID 99788
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CID 21231
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4-[(4-Hydroxybutyl)sulfonyl]benzenesulfonamide
CID 15707348
4-[2-Hydroxy-3-(2-hydroxypropylsulfanyl)propyl]selanylbenzenesulfonamide
CID 164622123
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
10-(Benzenesulfonyl)deca-2,8-diyn-1-ol
CID 10062817
4-(2,3-Dihydroxypropylsulfonyl)benzenesulfonamide
CID 13960358
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
[3-(Benzenesulfonyl)-4-methylsulfonyloxybutyl] methanesulfonate
CID 282525
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol?
The IUPAC name of (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol (CID 15731033) is (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol.
What is the SMILES notation for (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol?
The canonical SMILES for (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol is CC[C@H](O)[C@H](O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol?
The InChIKey is KHQKJRPXXJYLIJ-WDEREUQCSA-N. The full InChI is InChI=1S/C11H16O4S/c1-2-10(12)11(13)8-16(14,15)9-6-4-3-5-7-9/h3-7,10-13H,2,8H2,1H3/t10-,11+/m0/s1.
What are the key properties of (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol?
(2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol has a molecular weight of 244.31 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(benzenesulfonyl)pentane-2,3-diol is sourced from PubChem (CID 15731033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).