dec-3-yn-1-ol;4-methylbenzenesulfonic acid

C17H26O4S — CID 71442246

IUPACdec-3-yn-1-ol;4-methylbenzenesulfonic acid
SMILESCCCCCCC#CCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H18O.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,2-6,9-10H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyNVGKUEHRQPCUBO-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.58
Rot. Bonds6

About dec-3-yn-1-ol;4-methylbenzenesulfonic acid

dec-3-yn-1-ol;4-methylbenzenesulfonic acid (PubChem CID 71442246) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is dec-3-yn-1-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namedec-3-yn-1-ol;4-methylbenzenesulfonic acid
PubChem CID71442246
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Namedec-3-yn-1-ol;4-methylbenzenesulfonic acid
SMILESCCCCCCC#CCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H18O.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,2-6,9-10H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyNVGKUEHRQPCUBO-UHFFFAOYSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
1-methyl-4-undec-2-ynylsulfonylbenzene
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azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
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4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
N-(3-iodoprop-2-ynyl)hexadecan-1-amine;4-methylbenzenesulfonic acid
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4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102177713
CID 173074049
CID 173074049
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
4-methylbenzenesulfonic acid;(4-pentyl-1-bicyclo[2.2.2]octanyl)methanol
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Frequently Asked Questions

What is the IUPAC name of dec-3-yn-1-ol;4-methylbenzenesulfonic acid?
The IUPAC name of dec-3-yn-1-ol;4-methylbenzenesulfonic acid (CID 71442246) is dec-3-yn-1-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for dec-3-yn-1-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for dec-3-yn-1-ol;4-methylbenzenesulfonic acid is CCCCCCC#CCCO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of dec-3-yn-1-ol;4-methylbenzenesulfonic acid?
The InChIKey is NVGKUEHRQPCUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11;1-6-2-4-7(5-3-6)11(8,9)10/h11H,2-6,9-10H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of dec-3-yn-1-ol;4-methylbenzenesulfonic acid?
dec-3-yn-1-ol;4-methylbenzenesulfonic acid has a molecular weight of 326.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dec-3-yn-1-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71442246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).