4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile

C15H15NO3S2 — CID 88614840

IUPAC4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#CCSc1ccccc1
InChIInChI=1S/C8H7NS.C7H8O3S/c9-6-7-10-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyAHAMFUPKAFBJBN-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.54
Rot. Bonds3

About 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile

4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile (PubChem CID 88614840) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile
PubChem CID88614840
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile
SMILESCc1ccc(S(=O)(=O)O)cc1.N#CCSc1ccccc1
InChIInChI=1S/C8H7NS.C7H8O3S/c9-6-7-10-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,7H2;2-5H,1H3,(H,8,9,10)
InChIKeyAHAMFUPKAFBJBN-UHFFFAOYSA-N
XLogP3.54
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-methylbenzenesulfonic acid;hydrobromide
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CID 6371597
4-methylbenzenesulfonic acid;phthalic acid
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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile?
The IUPAC name of 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile (CID 88614840) is 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile is Cc1ccc(S(=O)(=O)O)cc1.N#CCSc1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile?
The InChIKey is AHAMFUPKAFBJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C7H8O3S/c9-6-7-10-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,7H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile?
4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile has a molecular weight of 321.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-phenylsulfanylacetonitrile is sourced from PubChem (CID 88614840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).