(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid

C8H14O7S — CID 18756971

IUPAC(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid
SMILESCC1(C)OC2OC(CS(=O)(=O)O)C(O)C2O1
InChIInChI=1S/C8H14O7S/c1-8(2)14-6-5(9)4(3-16(10,11)12)13-7(6)15-8/h4-7,9H,3H2,1-2H3,(H,10,11,12)
InChIKeyAMIGWJZFTJKYOU-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.89
Rot. Bonds2

About (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid

(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid (PubChem CID 18756971) has the molecular formula C8H14O7S and a molecular weight of 254.26 g/mol. Its IUPAC name is (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid.

Molecular Properties

Compound Name(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid
PubChem CID18756971
Molecular FormulaC8H14O7S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Name(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid
SMILESCC1(C)OC2OC(CS(=O)(=O)O)C(O)C2O1
InChIInChI=1S/C8H14O7S/c1-8(2)14-6-5(9)4(3-16(10,11)12)13-7(6)15-8/h4-7,9H,3H2,1-2H3,(H,10,11,12)
InChIKeyAMIGWJZFTJKYOU-UHFFFAOYSA-N
XLogP-0.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid?
The IUPAC name of (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid (CID 18756971) is (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid.
What is the SMILES notation for (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid?
The canonical SMILES for (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid is CC1(C)OC2OC(CS(=O)(=O)O)C(O)C2O1.
What is the InChIKey of (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid?
The InChIKey is AMIGWJZFTJKYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7S/c1-8(2)14-6-5(9)4(3-16(10,11)12)13-7(6)15-8/h4-7,9H,3H2,1-2H3,(H,10,11,12).
What are the key properties of (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid?
(6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid has a molecular weight of 254.26 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methanesulfonic acid is sourced from PubChem (CID 18756971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).