1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate

C13H12O4S — CID 139722368

IUPAC1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate
SMILESCC#CC#CC(O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H12O4S/c1-3-4-5-6-13(14)17-18(15,16)12-9-7-11(2)8-10-12/h7-10,13-14H,1-2H3
InChIKeyLMSAKJMXEKKFCA-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.05
Rot. Bonds3

About 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate

1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate (PubChem CID 139722368) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate
PubChem CID139722368
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate
SMILESCC#CC#CC(O)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H12O4S/c1-3-4-5-6-13(14)17-18(15,16)12-9-7-11(2)8-10-12/h7-10,13-14H,1-2H3
InChIKeyLMSAKJMXEKKFCA-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
CID 138982909
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[(2R,3S)-1,1,1-trifluoro-3-hydroxy-5-methylhex-5-en-2-yl] 4-methylbenzenesulfonate
CID 100987257
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
CID 4657515

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate?
The IUPAC name of 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate (CID 139722368) is 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate is CC#CC#CC(O)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate?
The InChIKey is LMSAKJMXEKKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-3-4-5-6-13(14)17-18(15,16)12-9-7-11(2)8-10-12/h7-10,13-14H,1-2H3.
What are the key properties of 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate?
1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate has a molecular weight of 264.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyhexa-2,4-diynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139722368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).