hept-6-ynyl 4-methylbenzenesulfonate

C14H18O3S — CID 15739076

IUPAChept-6-ynyl 4-methylbenzenesulfonate
SMILESC#CCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O3S/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h1,8-11H,4-7,12H2,2H3
InChIKeyXYHZCWQGARGTDB-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.89
Rot. Bonds7

About hept-6-ynyl 4-methylbenzenesulfonate

hept-6-ynyl 4-methylbenzenesulfonate (PubChem CID 15739076) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is hept-6-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namehept-6-ynyl 4-methylbenzenesulfonate
PubChem CID15739076
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namehept-6-ynyl 4-methylbenzenesulfonate
SMILESC#CCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O3S/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h1,8-11H,4-7,12H2,2H3
InChIKeyXYHZCWQGARGTDB-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hept-6-ynyl 4-methylbenzenesulfonate?
The IUPAC name of hept-6-ynyl 4-methylbenzenesulfonate (CID 15739076) is hept-6-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for hept-6-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for hept-6-ynyl 4-methylbenzenesulfonate is C#CCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of hept-6-ynyl 4-methylbenzenesulfonate?
The InChIKey is XYHZCWQGARGTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h1,8-11H,4-7,12H2,2H3.
What are the key properties of hept-6-ynyl 4-methylbenzenesulfonate?
hept-6-ynyl 4-methylbenzenesulfonate has a molecular weight of 266.36 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15739076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).