butyl 4-methylbenzenesulfonate

C11H16O3S — CID 13066

IUPACbutyl 4-methylbenzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyQYJXDIUNDMRLAO-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.50
Rot. Bonds5

About butyl 4-methylbenzenesulfonate

butyl 4-methylbenzenesulfonate (PubChem CID 13066) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namebutyl 4-methylbenzenesulfonate
PubChem CID13066
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Namebutyl 4-methylbenzenesulfonate
SMILESCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyQYJXDIUNDMRLAO-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.50
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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Related Compounds

p-Toluenesulfonic acid
CID 6101
4-Methylbenzenesulfonyl fluoride
CID 9965
p-Toluenesulfonic acid monohydrate
CID 521998
4-Toluenesulfonyl chloride
CID 7397
Methyl p-toluenesulfonate
CID 6645
4-Ethylbenzenesulfonic acid
CID 7402
Sodium 4-styrenesulfonate
CID 3571582
Toluenesulfonamide formaldehyde resin
CID 159985
Ethyl p-methylbenzenesulfonate
CID 6638
4-Isopropylbenzenesulfonic acid
CID 6640
Sodium p-decylbenzenesulfonate
CID 23671430
p-Dodecylbenzenesulfonic acid
CID 8485

Frequently Asked Questions

What is the IUPAC name of butyl 4-methylbenzenesulfonate?
The IUPAC name of butyl 4-methylbenzenesulfonate (CID 13066) is butyl 4-methylbenzenesulfonate.
What is the SMILES notation for butyl 4-methylbenzenesulfonate?
The canonical SMILES for butyl 4-methylbenzenesulfonate is CCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl 4-methylbenzenesulfonate?
The InChIKey is QYJXDIUNDMRLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of butyl 4-methylbenzenesulfonate?
butyl 4-methylbenzenesulfonate has a molecular weight of 228.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).