sodium (1,1-dioxothian-4-yl)methanesulfinate

C6H11NaO4S2 — CID 165449700

IUPACsodium (1,1-dioxothian-4-yl)methanesulfinate
SMILESO=S([O-])CC1CCS(=O)(=O)CC1.[Na+]
InChIInChI=1S/C6H12O4S2.Na/c7-11(8)5-6-1-3-12(9,10)4-2-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyCJJLXQVKAICPGP-UHFFFAOYSA-M
MW234.27 g/mol
LogP-3.31
Rot. Bonds2

About sodium (1,1-dioxothian-4-yl)methanesulfinate

sodium (1,1-dioxothian-4-yl)methanesulfinate (PubChem CID 165449700) has the molecular formula C6H11NaO4S2 and a molecular weight of 234.27 g/mol. Its IUPAC name is sodium (1,1-dioxothian-4-yl)methanesulfinate.

Molecular Properties

Compound Namesodium (1,1-dioxothian-4-yl)methanesulfinate
PubChem CID165449700
Molecular FormulaC6H11NaO4S2
Molecular Weight234.27 g/mol
Exact Mass234.00
IUPAC Namesodium (1,1-dioxothian-4-yl)methanesulfinate
SMILESO=S([O-])CC1CCS(=O)(=O)CC1.[Na+]
InChIInChI=1S/C6H12O4S2.Na/c7-11(8)5-6-1-3-12(9,10)4-2-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1
InChIKeyCJJLXQVKAICPGP-UHFFFAOYSA-M
XLogP-3.31
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-3.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylmethanesulfinate
CID 57427117
sodium (1,1-dioxothiolan-2-yl)methanesulfinate
CID 165450276
4-(2-chloroethyl)thiane 1,1-dioxide
CID 165442891
2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride
CID 56828087
1-[(1,1-dioxothian-4-yl)methyl]cyclopropan-1-ol
CID 84778007
4-(3-methylbutyl)thiane 1,1-dioxide
CID 155094619
(1,1-dioxothiepan-4-yl)methylhydrazine
CID 84664356
N-[2-(1,1-dioxothian-4-yl)ethyl]-N-methylhydroxylamine
CID 105460988
(3S)-3-(nitromethyl)thiolane 1,1-dioxide
CID 7298984
4-(2H-tetrazol-5-ylmethyl)thiane 1,1-dioxide
CID 141009426
sodium 2-cyclobutylethanesulfinate
CID 130906862
(1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate
CID 45148607

Frequently Asked Questions

What is the IUPAC name of sodium (1,1-dioxothian-4-yl)methanesulfinate?
The IUPAC name of sodium (1,1-dioxothian-4-yl)methanesulfinate (CID 165449700) is sodium (1,1-dioxothian-4-yl)methanesulfinate.
What is the SMILES notation for sodium (1,1-dioxothian-4-yl)methanesulfinate?
The canonical SMILES for sodium (1,1-dioxothian-4-yl)methanesulfinate is O=S([O-])CC1CCS(=O)(=O)CC1.[Na+].
What is the InChIKey of sodium (1,1-dioxothian-4-yl)methanesulfinate?
The InChIKey is CJJLXQVKAICPGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O4S2.Na/c7-11(8)5-6-1-3-12(9,10)4-2-6;/h6H,1-5H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium (1,1-dioxothian-4-yl)methanesulfinate?
sodium (1,1-dioxothian-4-yl)methanesulfinate has a molecular weight of 234.27 g/mol, XLogP of -3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1,1-dioxothian-4-yl)methanesulfinate is sourced from PubChem (CID 165449700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).