sodium cyclobutanesulfonate

C4H7NaO3S — CID 162328272

IUPACsodium cyclobutanesulfonate
SMILESO=S(=O)([O-])C1CCC1.[Na+]
InChIInChI=1S/C4H8O3S.Na/c5-8(6,7)4-2-1-3-4;/h4H,1-3H2,(H,5,6,7);/q;+1/p-1
InChIKeyYITLTLJXIMVTOW-UHFFFAOYSA-M
MW158.15 g/mol
LogP-2.91
Rot. Bonds1

About sodium cyclobutanesulfonate

sodium cyclobutanesulfonate (PubChem CID 162328272) has the molecular formula C4H7NaO3S and a molecular weight of 158.15 g/mol. Its IUPAC name is sodium cyclobutanesulfonate.

Molecular Properties

Compound Namesodium cyclobutanesulfonate
PubChem CID162328272
Molecular FormulaC4H7NaO3S
Molecular Weight158.15 g/mol
Exact Mass158.00
IUPAC Namesodium cyclobutanesulfonate
SMILESO=S(=O)([O-])C1CCC1.[Na+]
InChIInChI=1S/C4H8O3S.Na/c5-8(6,7)4-2-1-3-4;/h4H,1-3H2,(H,5,6,7);/q;+1/p-1
InChIKeyYITLTLJXIMVTOW-UHFFFAOYSA-M
XLogP-2.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium cyclobutanesulfonate?
The IUPAC name of sodium cyclobutanesulfonate (CID 162328272) is sodium cyclobutanesulfonate.
What is the SMILES notation for sodium cyclobutanesulfonate?
The canonical SMILES for sodium cyclobutanesulfonate is O=S(=O)([O-])C1CCC1.[Na+].
What is the InChIKey of sodium cyclobutanesulfonate?
The InChIKey is YITLTLJXIMVTOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3S.Na/c5-8(6,7)4-2-1-3-4;/h4H,1-3H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium cyclobutanesulfonate?
sodium cyclobutanesulfonate has a molecular weight of 158.15 g/mol, XLogP of -2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cyclobutanesulfonate is sourced from PubChem (CID 162328272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).