heptyl 4-methylbenzenesulfonate

C14H22O3S — CID 599295

IUPACheptyl 4-methylbenzenesulfonate
SMILESCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O3S/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3
InChIKeyBQPVBPLMUCJNOX-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.67
Rot. Bonds8

About heptyl 4-methylbenzenesulfonate

heptyl 4-methylbenzenesulfonate (PubChem CID 599295) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is heptyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameheptyl 4-methylbenzenesulfonate
PubChem CID599295
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Nameheptyl 4-methylbenzenesulfonate
SMILESCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O3S/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3
InChIKeyBQPVBPLMUCJNOX-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of heptyl 4-methylbenzenesulfonate?
The IUPAC name of heptyl 4-methylbenzenesulfonate (CID 599295) is heptyl 4-methylbenzenesulfonate.
What is the SMILES notation for heptyl 4-methylbenzenesulfonate?
The canonical SMILES for heptyl 4-methylbenzenesulfonate is CCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of heptyl 4-methylbenzenesulfonate?
The InChIKey is BQPVBPLMUCJNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-3-4-5-6-7-12-17-18(15,16)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3.
What are the key properties of heptyl 4-methylbenzenesulfonate?
heptyl 4-methylbenzenesulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-methylbenzenesulfonate is sourced from PubChem (CID 599295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).