(2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid

C9H18O6S — CID 150805832

IUPAC(2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid
SMILESC[C@@H](CS(=O)(=O)O)[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C9H18O6S/c1-6(5-16(11,12)13)8-7(4-10)14-9(2,3)15-8/h6-8,10H,4-5H2,1-3H3,(H,11,12,13)/t6-,7-,8-/m0/s1
InChIKeyKGVOVWBJHJXEED-FXQIFTODSA-N
MW254.30 g/mol
LogP0.02
Rot. Bonds4

About (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid

(2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid (PubChem CID 150805832) has the molecular formula C9H18O6S and a molecular weight of 254.30 g/mol. Its IUPAC name is (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid
PubChem CID150805832
Molecular FormulaC9H18O6S
Molecular Weight254.30 g/mol
Exact Mass254.08
IUPAC Name(2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid
SMILESC[C@@H](CS(=O)(=O)O)[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C9H18O6S/c1-6(5-16(11,12)13)8-7(4-10)14-9(2,3)15-8/h6-8,10H,4-5H2,1-3H3,(H,11,12,13)/t6-,7-,8-/m0/s1
InChIKeyKGVOVWBJHJXEED-FXQIFTODSA-N
XLogP0.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

ethyl [(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanesulfonate
CID 175033568
[(2R,4S)-2-cyclopropyl-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628685
[(2S,4S)-2-cyclopropyl-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628686
[(2R,4R)-2-cyclopropyl-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628687
[(2S,4R)-2-cyclopropyl-2-(methylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628688
[(2R,4S)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628755
[(2S,4S)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628756
[(2R,4R)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628757
[(2S,4R)-2-cyclopropyl-2-(ethylsulfonylmethyl)-1,3-dioxolan-4-yl]methanol
CID 97628758
3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-2,3,4-trihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonic acid
CID 101121413
(2-Cyclopropyl-2-methanesulfonylmethyl-[1,3]dioxolan-4-yl)-methanol
CID 102567468
(2-Cyclopropyl-2-ethanesulfonylmethyl-[1,3]dioxolan-4-yl)-methanol
CID 102567486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid?
The IUPAC name of (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid (CID 150805832) is (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid?
The canonical SMILES for (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid is C[C@@H](CS(=O)(=O)O)[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid?
The InChIKey is KGVOVWBJHJXEED-FXQIFTODSA-N. The full InChI is InChI=1S/C9H18O6S/c1-6(5-16(11,12)13)8-7(4-10)14-9(2,3)15-8/h6-8,10H,4-5H2,1-3H3,(H,11,12,13)/t6-,7-,8-/m0/s1.
What are the key properties of (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid?
(2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid has a molecular weight of 254.30 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 150805832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).