sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide

C7H15NaO6S2 — CID 162059409

IUPACsodium;butane-1-sulfonate;oxathiolane 2,2-dioxide
SMILESCCCCS(=O)(=O)[O-].O=S1(=O)CCCO1.[Na+]
InChIInChI=1S/C4H10O3S.C3H6O3S.Na/c1-2-3-4-8(5,6)7;4-7(5)3-1-2-6-7;/h2-4H2,1H3,(H,5,6,7);1-3H2;/q;;+1/p-1
InChIKeyYZPYKSIPIFYVIB-UHFFFAOYSA-M
MW282.31 g/mol
LogP-2.93
Rot. Bonds3

About sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide

sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide (PubChem CID 162059409) has the molecular formula C7H15NaO6S2 and a molecular weight of 282.31 g/mol. Its IUPAC name is sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide.

Molecular Properties

Compound Namesodium;butane-1-sulfonate;oxathiolane 2,2-dioxide
PubChem CID162059409
Molecular FormulaC7H15NaO6S2
Molecular Weight282.31 g/mol
Exact Mass282.02
IUPAC Namesodium;butane-1-sulfonate;oxathiolane 2,2-dioxide
SMILESCCCCS(=O)(=O)[O-].O=S1(=O)CCCO1.[Na+]
InChIInChI=1S/C4H10O3S.C3H6O3S.Na/c1-2-3-4-8(5,6)7;4-7(5)3-1-2-6-7;/h2-4H2,1H3,(H,5,6,7);1-3H2;/q;;+1/p-1
InChIKeyYZPYKSIPIFYVIB-UHFFFAOYSA-M
XLogP-2.93
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide?
The IUPAC name of sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide (CID 162059409) is sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide.
What is the SMILES notation for sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide?
The canonical SMILES for sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide is CCCCS(=O)(=O)[O-].O=S1(=O)CCCO1.[Na+].
What is the InChIKey of sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide?
The InChIKey is YZPYKSIPIFYVIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O3S.C3H6O3S.Na/c1-2-3-4-8(5,6)7;4-7(5)3-1-2-6-7;/h2-4H2,1H3,(H,5,6,7);1-3H2;/q;;+1/p-1.
What are the key properties of sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide?
sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide has a molecular weight of 282.31 g/mol, XLogP of -2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butane-1-sulfonate;oxathiolane 2,2-dioxide is sourced from PubChem (CID 162059409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).