(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid

C6H12O6S — CID 123663147

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid
SMILESCC1(C)OCC(C(O)S(=O)(=O)O)O1
InChIInChI=1S/C6H12O6S/c1-6(2)11-3-4(12-6)5(7)13(8,9)10/h4-5,7H,3H2,1-2H3,(H,8,9,10)
InChIKeyRTSRVAYOSGAUPB-UHFFFAOYSA-N
MW212.22 g/mol
LogP-0.66
Rot. Bonds2

About (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid

(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid (PubChem CID 123663147) has the molecular formula C6H12O6S and a molecular weight of 212.22 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid
PubChem CID123663147
Molecular FormulaC6H12O6S
Molecular Weight212.22 g/mol
Exact Mass212.04
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid
SMILESCC1(C)OCC(C(O)S(=O)(=O)O)O1
InChIInChI=1S/C6H12O6S/c1-6(2)11-3-4(12-6)5(7)13(8,9)10/h4-5,7H,3H2,1-2H3,(H,8,9,10)
InChIKeyRTSRVAYOSGAUPB-UHFFFAOYSA-N
XLogP-0.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid
CID 87931342
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543
(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 59052003
(2R)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
CID 11276964
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
(1S,2S)-1,2-bis[(4R)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 57154703

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid (CID 123663147) is (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid is CC1(C)OCC(C(O)S(=O)(=O)O)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid?
The InChIKey is RTSRVAYOSGAUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6S/c1-6(2)11-3-4(12-6)5(7)13(8,9)10/h4-5,7H,3H2,1-2H3,(H,8,9,10).
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid?
(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid has a molecular weight of 212.22 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethanesulfonic acid is sourced from PubChem (CID 123663147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).