(4-hydroxyoxan-4-yl)methanesulfonic acid

C6H12O5S — CID 15312152

IUPAC(4-hydroxyoxan-4-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1(O)CCOCC1
InChIInChI=1S/C6H12O5S/c7-6(5-12(8,9)10)1-3-11-4-2-6/h7H,1-5H2,(H,8,9,10)
InChIKeyZCXIPJBHFKIXHP-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.58
Rot. Bonds2

About (4-hydroxyoxan-4-yl)methanesulfonic acid

(4-hydroxyoxan-4-yl)methanesulfonic acid (PubChem CID 15312152) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (4-hydroxyoxan-4-yl)methanesulfonic acid.

Molecular Properties

Compound Name(4-hydroxyoxan-4-yl)methanesulfonic acid
PubChem CID15312152
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(4-hydroxyoxan-4-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1(O)CCOCC1
InChIInChI=1S/C6H12O5S/c7-6(5-12(8,9)10)1-3-11-4-2-6/h7H,1-5H2,(H,8,9,10)
InChIKeyZCXIPJBHFKIXHP-UHFFFAOYSA-N
XLogP-0.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyoxan-4-yl)methanesulfonic acid?
The IUPAC name of (4-hydroxyoxan-4-yl)methanesulfonic acid (CID 15312152) is (4-hydroxyoxan-4-yl)methanesulfonic acid.
What is the SMILES notation for (4-hydroxyoxan-4-yl)methanesulfonic acid?
The canonical SMILES for (4-hydroxyoxan-4-yl)methanesulfonic acid is O=S(=O)(O)CC1(O)CCOCC1.
What is the InChIKey of (4-hydroxyoxan-4-yl)methanesulfonic acid?
The InChIKey is ZCXIPJBHFKIXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c7-6(5-12(8,9)10)1-3-11-4-2-6/h7H,1-5H2,(H,8,9,10).
What are the key properties of (4-hydroxyoxan-4-yl)methanesulfonic acid?
(4-hydroxyoxan-4-yl)methanesulfonic acid has a molecular weight of 196.22 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyoxan-4-yl)methanesulfonic acid is sourced from PubChem (CID 15312152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).