1-hydroxy-2,2-dimethylpropane-1-sulfonate

C5H11O4S- — CID 5063691

IUPAC1-hydroxy-2,2-dimethylpropane-1-sulfonate
SMILESCC(C)(C)C(O)S(=O)(=O)[O-]
InChIInChI=1S/C5H12O4S/c1-5(2,3)4(6)10(7,8)9/h4,6H,1-3H3,(H,7,8,9)/p-1
InChIKeyORIIVMJFMLLZLL-UHFFFAOYSA-M
MW167.21 g/mol
LogP-0.10
Rot. Bonds1

About 1-hydroxy-2,2-dimethylpropane-1-sulfonate

1-hydroxy-2,2-dimethylpropane-1-sulfonate (PubChem CID 5063691) has the molecular formula C5H11O4S- and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-hydroxy-2,2-dimethylpropane-1-sulfonate.

Molecular Properties

Compound Name1-hydroxy-2,2-dimethylpropane-1-sulfonate
PubChem CID5063691
Molecular FormulaC5H11O4S-
Molecular Weight167.21 g/mol
Exact Mass167.04
IUPAC Name1-hydroxy-2,2-dimethylpropane-1-sulfonate
SMILESCC(C)(C)C(O)S(=O)(=O)[O-]
InChIInChI=1S/C5H12O4S/c1-5(2,3)4(6)10(7,8)9/h4,6H,1-3H3,(H,7,8,9)/p-1
InChIKeyORIIVMJFMLLZLL-UHFFFAOYSA-M
XLogP-0.10
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.10
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

4-Hydroxy-1-butanesulfonic acid
CID 96391
1-Propanol, 2-methyl-2-(methylsulfonyl)-
CID 213238
1-Hydroxy-2-propanesulfonic acid
CID 410088
1-Hydroxy-1-butanesulfonic acid
CID 421882
Sodium 4-hydroxybutane-1-sulphonate
CID 23676654
2-Butanesulfonic acid, 4-hydroxy-
CID 112575
[4-(Hydroxymethyl)-1,1-dioxo-dithiolan-4-yl]methanol
CID 462908
Ethanesulfonic acid, 2-hydroxy-, ethyl ester
CID 148830
2-Methanesulfonylpropan-1-ol
CID 13039569
1-Methylethyl 2-hydroxyethanesulfonate
CID 13274662
Lithium(1+) ion 4-hydroxybutane-1-sulfonate
CID 132353758
1-Hydroxypropane-1-sulfonic acid
CID 13829208

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,2-dimethylpropane-1-sulfonate?
The IUPAC name of 1-hydroxy-2,2-dimethylpropane-1-sulfonate (CID 5063691) is 1-hydroxy-2,2-dimethylpropane-1-sulfonate.
What is the SMILES notation for 1-hydroxy-2,2-dimethylpropane-1-sulfonate?
The canonical SMILES for 1-hydroxy-2,2-dimethylpropane-1-sulfonate is CC(C)(C)C(O)S(=O)(=O)[O-].
What is the InChIKey of 1-hydroxy-2,2-dimethylpropane-1-sulfonate?
The InChIKey is ORIIVMJFMLLZLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O4S/c1-5(2,3)4(6)10(7,8)9/h4,6H,1-3H3,(H,7,8,9)/p-1.
What are the key properties of 1-hydroxy-2,2-dimethylpropane-1-sulfonate?
1-hydroxy-2,2-dimethylpropane-1-sulfonate has a molecular weight of 167.21 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,2-dimethylpropane-1-sulfonate is sourced from PubChem (CID 5063691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).