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

C11H22O6S — CID 42632359

IUPAC(2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H22O6S/c1-2-3-4-5-6-18(15,16)11-10(14)9(13)8(7-12)17-11/h8-14H,2-7H2,1H3/t8-,9-,10+,11+/m1/s1
InChIKeyOPCMWJFWDPTEFB-ZNSHCXBVSA-N
MW282.36 g/mol
LogP-0.58
Rot. Bonds7

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

(2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 42632359) has the molecular formula C11H22O6S and a molecular weight of 282.36 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID42632359
Molecular FormulaC11H22O6S
Molecular Weight282.36 g/mol
Exact Mass282.11
IUPAC Name(2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H22O6S/c1-2-3-4-5-6-18(15,16)11-10(14)9(13)8(7-12)17-11/h8-14H,2-7H2,1H3/t8-,9-,10+,11+/m1/s1
InChIKeyOPCMWJFWDPTEFB-ZNSHCXBVSA-N
XLogP-0.58
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol (CID 42632359) is (2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol is CCCCCCS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OPCMWJFWDPTEFB-ZNSHCXBVSA-N. The full InChI is InChI=1S/C11H22O6S/c1-2-3-4-5-6-18(15,16)11-10(14)9(13)8(7-12)17-11/h8-14H,2-7H2,1H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 282.36 g/mol, XLogP of -0.58, 7 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-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 42632359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).