2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate

C25H28O3S — CID 155606420

IUPAC2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(-c3ccc(CC(C)C)cc3)cc2)cc1
InChIInChI=1S/C25H28O3S/c1-19(2)18-22-8-12-24(13-9-22)23-10-6-21(7-11-23)16-17-28-29(26,27)25-14-4-20(3)5-15-25/h4-15,19H,16-18H2,1-3H3
InChIKeyIBANSVSBBBWZNM-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.81
Rot. Bonds8

About 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate

2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate (PubChem CID 155606420) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
PubChem CID155606420
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(-c3ccc(CC(C)C)cc3)cc2)cc1
InChIInChI=1S/C25H28O3S/c1-19(2)18-22-8-12-24(13-9-22)23-10-6-21(7-11-23)16-17-28-29(26,27)25-14-4-20(3)5-15-25/h4-15,19H,16-18H2,1-3H3
InChIKeyIBANSVSBBBWZNM-UHFFFAOYSA-N
XLogP5.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.81
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

2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
CID 59318303
CID 59014857
CID 59014857
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate (CID 155606420) is 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc(-c3ccc(CC(C)C)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is IBANSVSBBBWZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c1-19(2)18-22-8-12-24(13-9-22)23-10-6-21(7-11-23)16-17-28-29(26,27)25-14-4-20(3)5-15-25/h4-15,19H,16-18H2,1-3H3.
What are the key properties of 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate?
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 408.56 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 155606420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).