(2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid

C9H18O5S — CID 174649690

IUPAC(2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid
SMILESCC[C@@H](CC1COC(C)(C)O1)S(=O)(=O)O
InChIInChI=1S/C9H18O5S/c1-4-8(15(10,11)12)5-7-6-13-9(2,3)14-7/h7-8H,4-6H2,1-3H3,(H,10,11,12)/t7?,8-/m0/s1
InChIKeyJKAQFWBXGANPQG-MQWKRIRWSA-N
MW238.30 g/mol
LogP1.19
Rot. Bonds4

About (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid

(2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid (PubChem CID 174649690) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid.

Molecular Properties

Compound Name(2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid
PubChem CID174649690
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name(2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid
SMILESCC[C@@H](CC1COC(C)(C)O1)S(=O)(=O)O
InChIInChI=1S/C9H18O5S/c1-4-8(15(10,11)12)5-7-6-13-9(2,3)14-7/h7-8H,4-6H2,1-3H3,(H,10,11,12)/t7?,8-/m0/s1
InChIKeyJKAQFWBXGANPQG-MQWKRIRWSA-N
XLogP1.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
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 (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid?
The IUPAC name of (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid (CID 174649690) is (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid.
What is the SMILES notation for (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid?
The canonical SMILES for (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid is CC[C@@H](CC1COC(C)(C)O1)S(=O)(=O)O.
What is the InChIKey of (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid?
The InChIKey is JKAQFWBXGANPQG-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H18O5S/c1-4-8(15(10,11)12)5-7-6-13-9(2,3)14-7/h7-8H,4-6H2,1-3H3,(H,10,11,12)/t7?,8-/m0/s1.
What are the key properties of (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid?
(2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid has a molecular weight of 238.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid is sourced from PubChem (CID 174649690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).