sodium 4-chlorobutane-1-sulfinate

C4H8ClNaO2S — CID 23688752

IUPACsodium 4-chlorobutane-1-sulfinate
SMILESO=S([O-])CCCCCl.[Na+]
InChIInChI=1S/C4H9ClO2S.Na/c5-3-1-2-4-8(6)7;/h1-4H2,(H,6,7);/q;+1/p-1
InChIKeySWVOGNWVHHPFLO-UHFFFAOYSA-M
MW178.62 g/mol
LogP-2.11
Rot. Bonds4

About sodium 4-chlorobutane-1-sulfinate

sodium 4-chlorobutane-1-sulfinate (PubChem CID 23688752) has the molecular formula C4H8ClNaO2S and a molecular weight of 178.62 g/mol. Its IUPAC name is sodium 4-chlorobutane-1-sulfinate.

Molecular Properties

Compound Namesodium 4-chlorobutane-1-sulfinate
PubChem CID23688752
Molecular FormulaC4H8ClNaO2S
Molecular Weight178.62 g/mol
Exact Mass177.98
IUPAC Namesodium 4-chlorobutane-1-sulfinate
SMILESO=S([O-])CCCCCl.[Na+]
InChIInChI=1S/C4H9ClO2S.Na/c5-3-1-2-4-8(6)7;/h1-4H2,(H,6,7);/q;+1/p-1
InChIKeySWVOGNWVHHPFLO-UHFFFAOYSA-M
XLogP-2.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chlorohexane-1-sulfinate
CID 57263449
sodium nonane-1-sulfinate
CID 86740195
8-chlorooctane-1-sulfinic acid
CID 91187177
lithium octadecane-1-sulfinate
CID 23714371
silver dodecane-1-sulfinate
CID 86740193
octasodium;tetrakis(4-(4-sulfinatobutylpentasulfanyl)butane-1-sulfinate);hydrate
CID 145453181
sodium 7-chloro-1,1-difluoroheptane-1-sulfinate
CID 71653950
10-methylundecane-1-sulfinate
CID 175520808
1-chlorobutane-1,4-disulfinate
CID 175047226
4-sulfobutane-1-sulfinate
CID 123879345
4-trimethoxysilylbutane-1-sulfinate
CID 58122215
sodium 3-(2-hydroxyethyldisulfanyl)propane-1-sulfinate
CID 134994757

Frequently Asked Questions

What is the IUPAC name of sodium 4-chlorobutane-1-sulfinate?
The IUPAC name of sodium 4-chlorobutane-1-sulfinate (CID 23688752) is sodium 4-chlorobutane-1-sulfinate.
What is the SMILES notation for sodium 4-chlorobutane-1-sulfinate?
The canonical SMILES for sodium 4-chlorobutane-1-sulfinate is O=S([O-])CCCCCl.[Na+].
What is the InChIKey of sodium 4-chlorobutane-1-sulfinate?
The InChIKey is SWVOGNWVHHPFLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9ClO2S.Na/c5-3-1-2-4-8(6)7;/h1-4H2,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 4-chlorobutane-1-sulfinate?
sodium 4-chlorobutane-1-sulfinate has a molecular weight of 178.62 g/mol, XLogP of -2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chlorobutane-1-sulfinate is sourced from PubChem (CID 23688752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).