[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)

C20H28O9S2 — CID 86755706

IUPAC[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OC[C@@H]1CC[C@H](CO)O1
InChIInChI=1S/2C7H8O3S.C6H12O3/c2*1-6-2-4-7(5-3-6)11(8,9)10;7-3-5-1-2-6(4-8)9-5/h2*2-5H,1H3,(H,8,9,10);5-8H,1-4H2/t;;5-,6+
InChIKeyAZMXLICPEDMDGL-IALNUTJISA-N
MW476.57 g/mol
LogP2.00
Rot. Bonds4

About [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)

[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid) (PubChem CID 86755706) has the molecular formula C20H28O9S2 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid).

Molecular Properties

Compound Name[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
PubChem CID86755706
Molecular FormulaC20H28O9S2
Molecular Weight476.57 g/mol
Exact Mass476.12
IUPAC Name[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OC[C@@H]1CC[C@H](CO)O1
InChIInChI=1S/2C7H8O3S.C6H12O3/c2*1-6-2-4-7(5-3-6)11(8,9)10;7-3-5-1-2-6(4-8)9-5/h2*2-5H,1H3,(H,8,9,10);5-8H,1-4H2/t;;5-,6+
InChIKeyAZMXLICPEDMDGL-IALNUTJISA-N
XLogP2.00
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;[(2R)-oxiran-2-yl]methanol
CID 122197608
4-methylbenzenesulfonic acid
CID 157221593
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)?
The IUPAC name of [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid) (CID 86755706) is [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid).
What is the SMILES notation for [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)?
The canonical SMILES for [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OC[C@@H]1CC[C@H](CO)O1.
What is the InChIKey of [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)?
The InChIKey is AZMXLICPEDMDGL-IALNUTJISA-N. The full InChI is InChI=1S/2C7H8O3S.C6H12O3/c2*1-6-2-4-7(5-3-6)11(8,9)10;7-3-5-1-2-6(4-8)9-5/h2*2-5H,1H3,(H,8,9,10);5-8H,1-4H2/t;;5-,6+.
What are the key properties of [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid)?
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid) has a molecular weight of 476.57 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 86755706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).