sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate

C5H11NaO4S3 — CID 23689126

IUPACsodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate
SMILESO=S(=O)([O-])CCOCC(S)CS.[Na+]
InChIInChI=1S/C5H12O4S3.Na/c6-12(7,8)2-1-9-3-5(11)4-10;/h5,10-11H,1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyYYMWVZQRBNARFZ-UHFFFAOYSA-M
MW254.33 g/mol
LogP-3.22
Rot. Bonds6

About sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate

sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate (PubChem CID 23689126) has the molecular formula C5H11NaO4S3 and a molecular weight of 254.33 g/mol. Its IUPAC name is sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate
PubChem CID23689126
Molecular FormulaC5H11NaO4S3
Molecular Weight254.33 g/mol
Exact Mass253.97
IUPAC Namesodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate
SMILESO=S(=O)([O-])CCOCC(S)CS.[Na+]
InChIInChI=1S/C5H12O4S3.Na/c6-12(7,8)2-1-9-3-5(11)4-10;/h5,10-11H,1-4H2,(H,6,7,8);/q;+1/p-1
InChIKeyYYMWVZQRBNARFZ-UHFFFAOYSA-M
XLogP-3.22
TPSA66.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-3.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate?
The IUPAC name of sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate (CID 23689126) is sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate.
What is the SMILES notation for sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate?
The canonical SMILES for sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate is O=S(=O)([O-])CCOCC(S)CS.[Na+].
What is the InChIKey of sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate?
The InChIKey is YYMWVZQRBNARFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O4S3.Na/c6-12(7,8)2-1-9-3-5(11)4-10;/h5,10-11H,1-4H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate?
sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate has a molecular weight of 254.33 g/mol, XLogP of -3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2,3-bis(sulfanyl)propoxy]ethanesulfonate is sourced from PubChem (CID 23689126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).