3-prop-2-ynoxypropane-1-sulfonate

C6H9O4S- — CID 4060977

IUPAC3-prop-2-ynoxypropane-1-sulfonate
SMILESC#CCOCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h1H,3-6H2,(H,7,8,9)/p-1
InChIKeyKQROVKLMOYXWFM-UHFFFAOYSA-M
MW177.20 g/mol
LogP-0.43
Rot. Bonds5

About 3-prop-2-ynoxypropane-1-sulfonate

3-prop-2-ynoxypropane-1-sulfonate (PubChem CID 4060977) has the molecular formula C6H9O4S- and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-prop-2-ynoxypropane-1-sulfonate.

Molecular Properties

Compound Name3-prop-2-ynoxypropane-1-sulfonate
PubChem CID4060977
Molecular FormulaC6H9O4S-
Molecular Weight177.20 g/mol
Exact Mass177.02
IUPAC Name3-prop-2-ynoxypropane-1-sulfonate
SMILESC#CCOCCCS(=O)(=O)[O-]
InChIInChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h1H,3-6H2,(H,7,8,9)/p-1
InChIKeyKQROVKLMOYXWFM-UHFFFAOYSA-M
XLogP-0.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynoxypropane-1-sulfonate?
The IUPAC name of 3-prop-2-ynoxypropane-1-sulfonate (CID 4060977) is 3-prop-2-ynoxypropane-1-sulfonate.
What is the SMILES notation for 3-prop-2-ynoxypropane-1-sulfonate?
The canonical SMILES for 3-prop-2-ynoxypropane-1-sulfonate is C#CCOCCCS(=O)(=O)[O-].
What is the InChIKey of 3-prop-2-ynoxypropane-1-sulfonate?
The InChIKey is KQROVKLMOYXWFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h1H,3-6H2,(H,7,8,9)/p-1.
What are the key properties of 3-prop-2-ynoxypropane-1-sulfonate?
3-prop-2-ynoxypropane-1-sulfonate has a molecular weight of 177.20 g/mol, XLogP of -0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxypropane-1-sulfonate is sourced from PubChem (CID 4060977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).