phenyl 2-butylbenzenesulfonate

C16H18O3S — CID 140976064

IUPACphenyl 2-butylbenzenesulfonate
SMILESCCCCc1ccccc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H18O3S/c1-2-3-9-14-10-7-8-13-16(14)20(17,18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3
InChIKeyVRRRIPBIMQNCKG-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.80
Rot. Bonds6

About phenyl 2-butylbenzenesulfonate

phenyl 2-butylbenzenesulfonate (PubChem CID 140976064) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is phenyl 2-butylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 2-butylbenzenesulfonate
PubChem CID140976064
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Namephenyl 2-butylbenzenesulfonate
SMILESCCCCc1ccccc1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C16H18O3S/c1-2-3-9-14-10-7-8-13-16(14)20(17,18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3
InChIKeyVRRRIPBIMQNCKG-UHFFFAOYSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.80
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-[(2-methylpropan-2-yl)oxy]phenyl] 2-dodecylbenzenesulfonate
CID 22593428
tert-butyl 2-butylbenzenesulfonate
CID 140976068
phenyl 2,3-diethylbenzenesulfonate
CID 154521454
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-docosylbenzenesulfonic acid
CID 14818387
2-dodecylbenzenesulfonyl bromide
CID 175762421
2-nonylbenzenesulfonamide
CID 70447042
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
phenyl 2-butylbenzoate
CID 22439993
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
sodium 2-tridecylbenzenesulfonate
CID 23699607
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501

Frequently Asked Questions

What is the IUPAC name of phenyl 2-butylbenzenesulfonate?
The IUPAC name of phenyl 2-butylbenzenesulfonate (CID 140976064) is phenyl 2-butylbenzenesulfonate.
What is the SMILES notation for phenyl 2-butylbenzenesulfonate?
The canonical SMILES for phenyl 2-butylbenzenesulfonate is CCCCc1ccccc1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-butylbenzenesulfonate?
The InChIKey is VRRRIPBIMQNCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-2-3-9-14-10-7-8-13-16(14)20(17,18)19-15-11-5-4-6-12-15/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of phenyl 2-butylbenzenesulfonate?
phenyl 2-butylbenzenesulfonate has a molecular weight of 290.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-butylbenzenesulfonate is sourced from PubChem (CID 140976064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).