(E)-prop-1-ene-1,3-disulfonic acid

C3H6O6S2 — CID 21387880

IUPAC(E)-prop-1-ene-1,3-disulfonic acid
SMILESO=S(=O)(O)/C=C/CS(=O)(=O)O
InChIInChI=1S/C3H6O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-2H,3H2,(H,4,5,6)(H,7,8,9)/b2-1+
InChIKeyNBNUZZFEOOHAFP-OWOJBTEDSA-N
MW202.21 g/mol
LogP-0.72
Rot. Bonds3

About (E)-prop-1-ene-1,3-disulfonic acid

(E)-prop-1-ene-1,3-disulfonic acid (PubChem CID 21387880) has the molecular formula C3H6O6S2 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E)-prop-1-ene-1,3-disulfonic acid.

Molecular Properties

Compound Name(E)-prop-1-ene-1,3-disulfonic acid
PubChem CID21387880
Molecular FormulaC3H6O6S2
Molecular Weight202.21 g/mol
Exact Mass201.96
IUPAC Name(E)-prop-1-ene-1,3-disulfonic acid
SMILESO=S(=O)(O)/C=C/CS(=O)(=O)O
InChIInChI=1S/C3H6O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-2H,3H2,(H,4,5,6)(H,7,8,9)/b2-1+
InChIKeyNBNUZZFEOOHAFP-OWOJBTEDSA-N
XLogP-0.72
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.72
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 (E)-prop-1-ene-1,3-disulfonic acid?
The IUPAC name of (E)-prop-1-ene-1,3-disulfonic acid (CID 21387880) is (E)-prop-1-ene-1,3-disulfonic acid.
What is the SMILES notation for (E)-prop-1-ene-1,3-disulfonic acid?
The canonical SMILES for (E)-prop-1-ene-1,3-disulfonic acid is O=S(=O)(O)/C=C/CS(=O)(=O)O.
What is the InChIKey of (E)-prop-1-ene-1,3-disulfonic acid?
The InChIKey is NBNUZZFEOOHAFP-OWOJBTEDSA-N. The full InChI is InChI=1S/C3H6O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-2H,3H2,(H,4,5,6)(H,7,8,9)/b2-1+.
What are the key properties of (E)-prop-1-ene-1,3-disulfonic acid?
(E)-prop-1-ene-1,3-disulfonic acid has a molecular weight of 202.21 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-prop-1-ene-1,3-disulfonic acid is sourced from PubChem (CID 21387880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).