Butyl hydrogen sulfate;phosphane

C₄H₁₃O₄PS — CID 173112718

About Butyl hydrogen sulfate;phosphane

Butyl hydrogen sulfate;phosphane (PubChem CID 173112718) has the molecular formula C₄H₁₃O₄PS and a molecular weight of 188.18 g/mol. Its IUPAC name is butyl hydrogen sulfate;phosphane.

Molecular Properties

• Compound Name: Butyl hydrogen sulfate;phosphane
• PubChem CID: 173112718
• Molecular Formula: C₄H₁₃O₄PS
• Molecular Weight: 188.18 g/mol
• Exact Mass: 188.03
• IUPAC Name: butyl hydrogen sulfate;phosphane
• SMILES: CCCCOS(=O)(=O)O.P
• InChI: InChI=1S/C4H10O4S.H3P/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);1H3
• InChIKey: ZOWOIZLPSSIMRS-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	188.18
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butyl hydrogen sulfate;phosphane?

The IUPAC name of Butyl hydrogen sulfate;phosphane (CID 173112718) is butyl hydrogen sulfate;phosphane.

What is the SMILES notation for Butyl hydrogen sulfate;phosphane?

The canonical SMILES for Butyl hydrogen sulfate;phosphane is CCCCOS(=O)(=O)O.P.

What is the InChIKey of Butyl hydrogen sulfate;phosphane?

The InChIKey is ZOWOIZLPSSIMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S.H3P/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);1H3.

What are the key properties of Butyl hydrogen sulfate;phosphane?

Butyl hydrogen sulfate;phosphane has a molecular weight of 188.18 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl hydrogen sulfate;phosphane is sourced from PubChem (CID 173112718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173112718 — identifiers, structure, computed properties (public domain)

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