2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid

C7H14O5S — CID 87931343

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
SMILESCC1(C)OC[C@H](CCS(=O)(=O)O)O1
InChIInChI=1S/C7H14O5S/c1-7(2)11-5-6(12-7)3-4-13(8,9)10/h6H,3-5H2,1-2H3,(H,8,9,10)/t6-/m0/s1
InChIKeyWBYXIUGMNKWTAD-LURJTMIESA-N
MW210.25 g/mol
LogP0.42
Rot. Bonds3

About 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid (PubChem CID 87931343) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
PubChem CID87931343
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
SMILESCC1(C)OC[C@H](CCS(=O)(=O)O)O1
InChIInChI=1S/C7H14O5S/c1-7(2)11-5-6(12-7)3-4-13(8,9)10/h6H,3-5H2,1-2H3,(H,8,9,10)/t6-/m0/s1
InChIKeyWBYXIUGMNKWTAD-LURJTMIESA-N
XLogP0.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.42
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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Related Compounds

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid
CID 71616121
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl methanesulfonate
CID 86615867
(2S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)butane-2-sulfonic acid
CID 174649690
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl trifluoromethanesulfonate
CID 59158516
CID 59269279
CID 59269279
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
N-chloro-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanesulfonamide
CID 87571308
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hexan-1-ol
CID 19391800
(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpentan-2-one
CID 53392738
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylsulfonylethanesulfonamide
CID 107389863

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid (CID 87931343) is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid is CC1(C)OC[C@H](CCS(=O)(=O)O)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid?
The InChIKey is WBYXIUGMNKWTAD-LURJTMIESA-N. The full InChI is InChI=1S/C7H14O5S/c1-7(2)11-5-6(12-7)3-4-13(8,9)10/h6H,3-5H2,1-2H3,(H,8,9,10)/t6-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid?
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid has a molecular weight of 210.25 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid is sourced from PubChem (CID 87931343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).