4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate

C15H24O4S — CID 12992837

IUPAC4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate
SMILESCC(C)(C)Oc1ccc(CCCCOS(C)(=O)=O)cc1
InChIInChI=1S/C15H24O4S/c1-15(2,3)19-14-10-8-13(9-11-14)7-5-6-12-18-20(4,16)17/h8-11H,5-7,12H2,1-4H3
InChIKeyNSCGTQQYPVVYJP-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.16
Rot. Bonds7

About 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate (PubChem CID 12992837) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate
PubChem CID12992837
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate
SMILESCC(C)(C)Oc1ccc(CCCCOS(C)(=O)=O)cc1
InChIInChI=1S/C15H24O4S/c1-15(2,3)19-14-10-8-13(9-11-14)7-5-6-12-18-20(4,16)17/h8-11H,5-7,12H2,1-4H3
InChIKeyNSCGTQQYPVVYJP-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene
CID 172807239
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447
[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
CID 87618222
1-[(2-methylpropan-2-yl)oxy]-4-propylbenzene
CID 19097569
methyl 1-[4-(4-methylsulfonyloxybutyl)phenoxy]cyclopentane-1-carboxylate
CID 58857422
1-bromo-4-(7-methoxyheptyl)benzene;3-(4-bromophenyl)propyl methanesulfonate;3-methoxypropan-1-amine
CID 159613399
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate
CID 131725059
2-(4-fluorophenyl)ethyl methanesulfonate
CID 15036433
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate (CID 12992837) is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate is CC(C)(C)Oc1ccc(CCCCOS(C)(=O)=O)cc1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate?
The InChIKey is NSCGTQQYPVVYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-15(2,3)19-14-10-8-13(9-11-14)7-5-6-12-18-20(4,16)17/h8-11H,5-7,12H2,1-4H3.
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate?
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate has a molecular weight of 300.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate is sourced from PubChem (CID 12992837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).