3-(4-butoxyphenyl)propyl methanesulfonate

C14H22O4S — CID 19688447

IUPAC3-(4-butoxyphenyl)propyl methanesulfonate
SMILESCCCCOc1ccc(CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C14H22O4S/c1-3-4-11-17-14-9-7-13(8-10-14)6-5-12-18-19(2,15)16/h7-10H,3-6,11-12H2,1-2H3
InChIKeyZVUHJDPKDZQLOC-UHFFFAOYSA-N
MW286.39 g/mol
LogP2.77
Rot. Bonds9

About 3-(4-butoxyphenyl)propyl methanesulfonate

3-(4-butoxyphenyl)propyl methanesulfonate (PubChem CID 19688447) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(4-butoxyphenyl)propyl methanesulfonate
PubChem CID19688447
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name3-(4-butoxyphenyl)propyl methanesulfonate
SMILESCCCCOc1ccc(CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C14H22O4S/c1-3-4-11-17-14-9-7-13(8-10-14)6-5-12-18-19(2,15)16/h7-10H,3-6,11-12H2,1-2H3
InChIKeyZVUHJDPKDZQLOC-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.77
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

2-(4-octylphenoxy)ethyl ethanesulfonate
CID 57186582
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
1-hexoxy-4-pentylbenzene
CID 54277450
[4-(3-methylsulfonyloxypropyl)phenyl]methanesulfonic acid
CID 87618222
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate
CID 12992837
potassium 2-(4-nonylphenoxy)ethyl sulfate
CID 21361875
6-(4-butylphenoxy)hexane-1-sulfonyl chloride
CID 115493524
6-(4-butylphenoxy)hexan-2-one
CID 115492852
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
azane;2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 173063713

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)propyl methanesulfonate?
The IUPAC name of 3-(4-butoxyphenyl)propyl methanesulfonate (CID 19688447) is 3-(4-butoxyphenyl)propyl methanesulfonate.
What is the SMILES notation for 3-(4-butoxyphenyl)propyl methanesulfonate?
The canonical SMILES for 3-(4-butoxyphenyl)propyl methanesulfonate is CCCCOc1ccc(CCCOS(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)propyl methanesulfonate?
The InChIKey is ZVUHJDPKDZQLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S/c1-3-4-11-17-14-9-7-13(8-10-14)6-5-12-18-19(2,15)16/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)propyl methanesulfonate?
3-(4-butoxyphenyl)propyl methanesulfonate has a molecular weight of 286.39 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)propyl methanesulfonate is sourced from PubChem (CID 19688447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).