sodium 1,4-dioxan-2-ylmethanesulfinate

C5H9NaO4S — CID 165450270

IUPACsodium 1,4-dioxan-2-ylmethanesulfinate
SMILESO=S([O-])CC1COCCO1.[Na+]
InChIInChI=1S/C5H10O4S.Na/c6-10(7)4-5-3-8-1-2-9-5;/h5H,1-4H2,(H,6,7);/q;+1/p-1
InChIKeyULQCZWHWCYYWCH-UHFFFAOYSA-M
MW188.18 g/mol
LogP-3.72
Rot. Bonds2

About sodium 1,4-dioxan-2-ylmethanesulfinate

sodium 1,4-dioxan-2-ylmethanesulfinate (PubChem CID 165450270) has the molecular formula C5H9NaO4S and a molecular weight of 188.18 g/mol. Its IUPAC name is sodium 1,4-dioxan-2-ylmethanesulfinate.

Molecular Properties

Compound Namesodium 1,4-dioxan-2-ylmethanesulfinate
PubChem CID165450270
Molecular FormulaC5H9NaO4S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Namesodium 1,4-dioxan-2-ylmethanesulfinate
SMILESO=S([O-])CC1COCCO1.[Na+]
InChIInChI=1S/C5H10O4S.Na/c6-10(7)4-5-3-8-1-2-9-5;/h5H,1-4H2,(H,6,7);/q;+1/p-1
InChIKeyULQCZWHWCYYWCH-UHFFFAOYSA-M
XLogP-3.72
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-3.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1,4-dioxan-2-ylmethanesulfinate?
The IUPAC name of sodium 1,4-dioxan-2-ylmethanesulfinate (CID 165450270) is sodium 1,4-dioxan-2-ylmethanesulfinate.
What is the SMILES notation for sodium 1,4-dioxan-2-ylmethanesulfinate?
The canonical SMILES for sodium 1,4-dioxan-2-ylmethanesulfinate is O=S([O-])CC1COCCO1.[Na+].
What is the InChIKey of sodium 1,4-dioxan-2-ylmethanesulfinate?
The InChIKey is ULQCZWHWCYYWCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S.Na/c6-10(7)4-5-3-8-1-2-9-5;/h5H,1-4H2,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 1,4-dioxan-2-ylmethanesulfinate?
sodium 1,4-dioxan-2-ylmethanesulfinate has a molecular weight of 188.18 g/mol, XLogP of -3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,4-dioxan-2-ylmethanesulfinate is sourced from PubChem (CID 165450270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).