1-phenylicosane-1-thiol;sulfuric acid

C26H48O4S2 — CID 88826200

IUPAC1-phenylicosane-1-thiol;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCCCC(S)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C26H46S.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)25-22-19-18-20-23-25;1-5(2,3)4/h18-20,22-23,26-27H,2-17,21,24H2,1H3;(H2,1,2,3,4)
InChIKeyUALWLAZBHNDSIV-UHFFFAOYSA-N
MW488.80 g/mol
LogP9.05
Rot. Bonds19

About 1-phenylicosane-1-thiol;sulfuric acid

1-phenylicosane-1-thiol;sulfuric acid (PubChem CID 88826200) has the molecular formula C26H48O4S2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 1-phenylicosane-1-thiol;sulfuric acid.

Molecular Properties

Compound Name1-phenylicosane-1-thiol;sulfuric acid
PubChem CID88826200
Molecular FormulaC26H48O4S2
Molecular Weight488.80 g/mol
Exact Mass488.30
IUPAC Name1-phenylicosane-1-thiol;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCCCC(S)c1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C26H46S.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)25-22-19-18-20-23-25;1-5(2,3)4/h18-20,22-23,26-27H,2-17,21,24H2,1H3;(H2,1,2,3,4)
InChIKeyUALWLAZBHNDSIV-UHFFFAOYSA-N
XLogP9.05
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-phenylicosane-1-thiol;sulfuric acid?
The IUPAC name of 1-phenylicosane-1-thiol;sulfuric acid (CID 88826200) is 1-phenylicosane-1-thiol;sulfuric acid.
What is the SMILES notation for 1-phenylicosane-1-thiol;sulfuric acid?
The canonical SMILES for 1-phenylicosane-1-thiol;sulfuric acid is CCCCCCCCCCCCCCCCCCCC(S)c1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 1-phenylicosane-1-thiol;sulfuric acid?
The InChIKey is UALWLAZBHNDSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46S.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)25-22-19-18-20-23-25;1-5(2,3)4/h18-20,22-23,26-27H,2-17,21,24H2,1H3;(H2,1,2,3,4).
What are the key properties of 1-phenylicosane-1-thiol;sulfuric acid?
1-phenylicosane-1-thiol;sulfuric acid has a molecular weight of 488.80 g/mol, XLogP of 9.05, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylicosane-1-thiol;sulfuric acid is sourced from PubChem (CID 88826200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).