(4-butylphenyl) 4-methylbenzenesulfonate

C17H20O3S — CID 122468258

IUPAC(4-butylphenyl) 4-methylbenzenesulfonate
SMILESCCCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O3S/c1-3-4-5-15-8-10-16(11-9-15)20-21(18,19)17-12-6-14(2)7-13-17/h6-13H,3-5H2,1-2H3
InChIKeyIFVLVYXWMALGHX-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.11
Rot. Bonds6

About (4-butylphenyl) 4-methylbenzenesulfonate

(4-butylphenyl) 4-methylbenzenesulfonate (PubChem CID 122468258) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (4-butylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-butylphenyl) 4-methylbenzenesulfonate
PubChem CID122468258
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(4-butylphenyl) 4-methylbenzenesulfonate
SMILESCCCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H20O3S/c1-3-4-5-15-8-10-16(11-9-15)20-21(18,19)17-12-6-14(2)7-13-17/h6-13H,3-5H2,1-2H3
InChIKeyIFVLVYXWMALGHX-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butylphenyl) sulfate
CID 59815367
[4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate
CID 59375206
[4-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 87296705
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
bis(4-pentylphenyl) sulfate
CID 69378529
[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate
CID 18649060
(4-nonylphenyl) hydrogen sulfate
CID 18186063
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
[4-(2-methoxyethyl)phenyl] 4-(3-chloropropyl)benzenesulfonate
CID 52847438
butyl 4-hexadecylbenzenesulfonate
CID 57158675
1-methyl-4-pentylbenzene;sulfuryl dichloride
CID 174918567
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (4-butylphenyl) 4-methylbenzenesulfonate (CID 122468258) is (4-butylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-butylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-butylphenyl) 4-methylbenzenesulfonate is CCCCc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-butylphenyl) 4-methylbenzenesulfonate?
The InChIKey is IFVLVYXWMALGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-3-4-5-15-8-10-16(11-9-15)20-21(18,19)17-12-6-14(2)7-13-17/h6-13H,3-5H2,1-2H3.
What are the key properties of (4-butylphenyl) 4-methylbenzenesulfonate?
(4-butylphenyl) 4-methylbenzenesulfonate has a molecular weight of 304.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 122468258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).