[(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate

C21H28O5S — CID 73351304

IUPAC[(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate
SMILESCC[C@@H](c1ccc(O)cc1)[C@H](CCCCOS(C)(=O)=O)c1ccc(O)cc1
InChIInChI=1S/C21H28O5S/c1-3-20(16-7-11-18(22)12-8-16)21(17-9-13-19(23)14-10-17)6-4-5-15-26-27(2,24)25/h7-14,20-23H,3-6,15H2,1-2H3/t20-,21+/m0/s1
InChIKeyZRTBUGVCMUXXEW-LEWJYISDSA-N
MW392.52 g/mol
LogP4.52
Rot. Bonds10

About [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate

[(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate (PubChem CID 73351304) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate.

Molecular Properties

Compound Name[(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate
PubChem CID73351304
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name[(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate
SMILESCC[C@@H](c1ccc(O)cc1)[C@H](CCCCOS(C)(=O)=O)c1ccc(O)cc1
InChIInChI=1S/C21H28O5S/c1-3-20(16-7-11-18(22)12-8-16)21(17-9-13-19(23)14-10-17)6-4-5-15-26-27(2,24)25/h7-14,20-23H,3-6,15H2,1-2H3/t20-,21+/m0/s1
InChIKeyZRTBUGVCMUXXEW-LEWJYISDSA-N
XLogP4.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

8-[(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoyl]oxyoctyl (2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoate
CID 138753104
4-(4-methylhexan-3-yl)phenol
CID 123259382
4-[(2R,3S)-1-hydroxy-2-(4-hydroxyphenyl)pentan-3-yl]phenol
CID 12962984
6-methylheptyl methanesulfonate
CID 59379076
4-[4-(4-methylphenyl)hexan-3-yl]phenol
CID 3847836
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 160569635
4-(4-methyloctan-3-yl)phenol
CID 91753369
[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate
CID 22234939
4-[(3S)-4-hydroxyhexan-3-yl]phenol
CID 175488649
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786

Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate?
The IUPAC name of [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate (CID 73351304) is [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate.
What is the SMILES notation for [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate?
The canonical SMILES for [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate is CC[C@@H](c1ccc(O)cc1)[C@H](CCCCOS(C)(=O)=O)c1ccc(O)cc1.
What is the InChIKey of [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate?
The InChIKey is ZRTBUGVCMUXXEW-LEWJYISDSA-N. The full InChI is InChI=1S/C21H28O5S/c1-3-20(16-7-11-18(22)12-8-16)21(17-9-13-19(23)14-10-17)6-4-5-15-26-27(2,24)25/h7-14,20-23H,3-6,15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate?
[(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate has a molecular weight of 392.52 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-5,6-bis(4-hydroxyphenyl)octyl] methanesulfonate is sourced from PubChem (CID 73351304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).