[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate

C21H36O5S — CID 162816604

IUPAC[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate
SMILESCCC[C@@H](C)CCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C21H36O5S/c1-3-12-18(2)13-10-8-6-4-5-7-9-11-14-19-15-20(22)17-21(16-19)26-27(23,24)25/h15-18,22H,3-14H2,1-2H3,(H,23,24,25)/t18-/m1/s1
InChIKeyDTKXGPUQRVDFCG-GOSISDBHSA-N
MW400.58 g/mol
LogP6.06
Rot. Bonds15

About [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate

[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate (PubChem CID 162816604) has the molecular formula C21H36O5S and a molecular weight of 400.58 g/mol. Its IUPAC name is [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate
PubChem CID162816604
Molecular FormulaC21H36O5S
Molecular Weight400.58 g/mol
Exact Mass400.23
IUPAC Name[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate
SMILESCCC[C@@H](C)CCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C21H36O5S/c1-3-12-18(2)13-10-8-6-4-5-7-9-11-14-19-15-20(22)17-21(16-19)26-27(23,24)25/h15-18,22H,3-14H2,1-2H3,(H,23,24,25)/t18-/m1/s1
InChIKeyDTKXGPUQRVDFCG-GOSISDBHSA-N
XLogP6.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[3-hydroxy-5-(13-methyltetradecyl)phenyl] hydrogen sulfate
CID 26176699
[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
CID 162986741
[3-[(13S)-13-methylpentadecyl]-5-sulfooxyphenyl] hydrogen sulfate
CID 163129894
[3-(14-methylpentadecyl)-5-sulfooxyphenyl] hydrogen sulfate
CID 20507718
[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate
CID 11855002
11-(3,5-disulfooxyphenyl)undecan-4-yl 2-decyl-4,6-dihydroxybenzoate
CID 139584271
[(4S)-11-(3,5-disulfooxyphenyl)undecan-4-yl] 2-decyl-4,6-dihydroxybenzoate
CID 169491519
[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate
CID 101283397
[3-hydroxy-5-[(11E,13E)-7-[[(11E,13E)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]-9-sulfooxypentadeca-11,13-dienyl]phenyl] hydrogen sulfate
CID 10855166
[(1S,3R)-1-hexa-2,4-dienyl-9-(3-hydroxy-5-sulfooxyphenyl)-3-[[(7R,9R)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]nonyl] hydrogen sulfate
CID 163097683
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102
4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
CID 101295622

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate?
The IUPAC name of [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate (CID 162816604) is [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate?
The canonical SMILES for [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate is CCC[C@@H](C)CCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1.
What is the InChIKey of [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate?
The InChIKey is DTKXGPUQRVDFCG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H36O5S/c1-3-12-18(2)13-10-8-6-4-5-7-9-11-14-19-15-20(22)17-21(16-19)26-27(23,24)25/h15-18,22H,3-14H2,1-2H3,(H,23,24,25)/t18-/m1/s1.
What are the key properties of [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate?
[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate has a molecular weight of 400.58 g/mol, XLogP of 6.06, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 162816604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).