3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate

C16H17O5S- — CID 101477557

IUPAC3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
SMILESCOc1ccc(-c2ccc(OCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C16H18O5S/c1-20-15-7-3-13(4-8-15)14-5-9-16(10-6-14)21-11-2-12-22(17,18)19/h3-10H,2,11-12H2,1H3,(H,17,18,19)/p-1
InChIKeyUVZPCYFNRWJBDN-UHFFFAOYSA-M
MW321.37 g/mol
LogP2.68
Rot. Bonds7

About 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate

3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate (PubChem CID 101477557) has the molecular formula C16H17O5S- and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
PubChem CID101477557
Molecular FormulaC16H17O5S-
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Name3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
SMILESCOc1ccc(-c2ccc(OCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C16H18O5S/c1-20-15-7-3-13(4-8-15)14-5-9-16(10-6-14)21-11-2-12-22(17,18)19/h3-10H,2,11-12H2,1H3,(H,17,18,19)/p-1
InChIKeyUVZPCYFNRWJBDN-UHFFFAOYSA-M
XLogP2.68
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
CID 82180996
2-(4-methoxyphenoxy)ethanesulfonyl chloride
CID 54594527
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
4,4,4-trifluorobutane-1-sulfonate;tris(4-methoxyphenyl)sulfanium
CID 159415805
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
CID 175190620
3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
CID 20821804
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
4-[4-[5-[4-(4-methoxyphenyl)phenyl]-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 10457164
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
2,6-bis(4-butoxyphenyl)-4-(4-methoxyphenyl)thiopyrylium
CID 159437746

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate?
The IUPAC name of 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate (CID 101477557) is 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate?
The canonical SMILES for 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate is COc1ccc(-c2ccc(OCCCS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate?
The InChIKey is UVZPCYFNRWJBDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18O5S/c1-20-15-7-3-13(4-8-15)14-5-9-16(10-6-14)21-11-2-12-22(17,18)19/h3-10H,2,11-12H2,1H3,(H,17,18,19)/p-1.
What are the key properties of 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate?
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate has a molecular weight of 321.37 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate is sourced from PubChem (CID 101477557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).