(1,1-dioxothietan-3-yl)methanesulfonic acid

C4H8O5S2 — CID 156503243

IUPAC(1,1-dioxothietan-3-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1CS(=O)(=O)C1
InChIInChI=1S/C4H8O5S2/c5-10(6)1-4(2-10)3-11(7,8)9/h4H,1-3H2,(H,7,8,9)
InChIKeyPBCBZFKQPTVCMF-UHFFFAOYSA-N
MW200.24 g/mol
LogP-1.08
Rot. Bonds2

About (1,1-dioxothietan-3-yl)methanesulfonic acid

(1,1-dioxothietan-3-yl)methanesulfonic acid (PubChem CID 156503243) has the molecular formula C4H8O5S2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (1,1-dioxothietan-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1,1-dioxothietan-3-yl)methanesulfonic acid
PubChem CID156503243
Molecular FormulaC4H8O5S2
Molecular Weight200.24 g/mol
Exact Mass199.98
IUPAC Name(1,1-dioxothietan-3-yl)methanesulfonic acid
SMILESO=S(=O)(O)CC1CS(=O)(=O)C1
InChIInChI=1S/C4H8O5S2/c5-10(6)1-4(2-10)3-11(7,8)9/h4H,1-3H2,(H,7,8,9)
InChIKeyPBCBZFKQPTVCMF-UHFFFAOYSA-N
XLogP-1.08
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-1.08
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

cyclopentylmethanesulfonic acid;hydrochloride
CID 174643777
(4,4-dimethylcyclohexyl)methanesulfonic acid
CID 131183489
(4,4-difluorocyclohexyl)methanesulfonic acid
CID 154021800
[4-(2,2-dimethylpropyl)cyclohexyl]methanesulfonic acid
CID 175188256
(3S,4S)-1,1-dioxo-4-sulfanylthiolane-3-sulfonic acid
CID 51414841
3λ6-thia-6-azabicyclo[3.1.1]heptane 3,3-dioxide;hydrochloride
CID 170907548
1,1-dioxothiolan-3-amine;sulfuric acid
CID 154884353
4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 75459709
(3S,4S)-4-amino-1,1-dioxothiolane-3-sulfonic acid
CID 134811451
(3S,4R)-4-chloro-1,1-dioxothiolane-3-sulfonic acid
CID 97314694
lithium;aziridin-2-ylmethanesulfonic acid;hydride
CID 174535880
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothietan-3-yl)methanesulfonic acid?
The IUPAC name of (1,1-dioxothietan-3-yl)methanesulfonic acid (CID 156503243) is (1,1-dioxothietan-3-yl)methanesulfonic acid.
What is the SMILES notation for (1,1-dioxothietan-3-yl)methanesulfonic acid?
The canonical SMILES for (1,1-dioxothietan-3-yl)methanesulfonic acid is O=S(=O)(O)CC1CS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothietan-3-yl)methanesulfonic acid?
The InChIKey is PBCBZFKQPTVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S2/c5-10(6)1-4(2-10)3-11(7,8)9/h4H,1-3H2,(H,7,8,9).
What are the key properties of (1,1-dioxothietan-3-yl)methanesulfonic acid?
(1,1-dioxothietan-3-yl)methanesulfonic acid has a molecular weight of 200.24 g/mol, XLogP of -1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothietan-3-yl)methanesulfonic acid is sourced from PubChem (CID 156503243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).