(2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol

C9H18O6S — CID 42632237

IUPAC(2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O6S/c1-2-3-4-16(13,14)9-8(12)7(11)6(5-10)15-9/h6-12H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyUCGSCQIUJLRABV-HXFLIBJXSA-N
MW254.30 g/mol
LogP-1.36
Rot. Bonds5

About (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 42632237) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID42632237
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name(2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H18O6S/c1-2-3-4-16(13,14)9-8(12)7(11)6(5-10)15-9/h6-12H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyUCGSCQIUJLRABV-HXFLIBJXSA-N
XLogP-1.36
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 42632237) is (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol is CCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UCGSCQIUJLRABV-HXFLIBJXSA-N. The full InChI is InChI=1S/C9H18O6S/c1-2-3-4-16(13,14)9-8(12)7(11)6(5-10)15-9/h6-12H,2-5H2,1H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 254.30 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 42632237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).