3-hydroxysulfonothioylpropane-1-sulfonic acid

C3H8O5S3 — CID 20835979

IUPAC3-hydroxysulfonothioylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCS(=O)(O)=S
InChIInChI=1S/C3H8O5S3/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
InChIKeyYNVLAPQFTQRXEN-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.52
Rot. Bonds4

About 3-hydroxysulfonothioylpropane-1-sulfonic acid

3-hydroxysulfonothioylpropane-1-sulfonic acid (PubChem CID 20835979) has the molecular formula C3H8O5S3 and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-hydroxysulfonothioylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxysulfonothioylpropane-1-sulfonic acid
PubChem CID20835979
Molecular FormulaC3H8O5S3
Molecular Weight220.29 g/mol
Exact Mass219.95
IUPAC Name3-hydroxysulfonothioylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCS(=O)(O)=S
InChIInChI=1S/C3H8O5S3/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
InChIKeyYNVLAPQFTQRXEN-UHFFFAOYSA-N
XLogP-0.52
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
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 3-hydroxysulfonothioylpropane-1-sulfonic acid?
The IUPAC name of 3-hydroxysulfonothioylpropane-1-sulfonic acid (CID 20835979) is 3-hydroxysulfonothioylpropane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxysulfonothioylpropane-1-sulfonic acid?
The canonical SMILES for 3-hydroxysulfonothioylpropane-1-sulfonic acid is O=S(=O)(O)CCCS(=O)(O)=S.
What is the InChIKey of 3-hydroxysulfonothioylpropane-1-sulfonic acid?
The InChIKey is YNVLAPQFTQRXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O5S3/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9).
What are the key properties of 3-hydroxysulfonothioylpropane-1-sulfonic acid?
3-hydroxysulfonothioylpropane-1-sulfonic acid has a molecular weight of 220.29 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfonothioylpropane-1-sulfonic acid is sourced from PubChem (CID 20835979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).