[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate

C23H40O8S2 — CID 11855002

IUPAC[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate
SMILESCC(C)CCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C23H40O8S2/c1-20(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-17-22(30-32(24,25)26)19-23(18-21)31-33(27,28)29/h17-20H,3-16H2,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKeyVBETUEATYIPPMD-UHFFFAOYSA-N
MW508.70 g/mol
LogP6.32
Rot. Bonds19

About [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate

[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate (PubChem CID 11855002) has the molecular formula C23H40O8S2 and a molecular weight of 508.70 g/mol. Its IUPAC name is [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate
PubChem CID11855002
Molecular FormulaC23H40O8S2
Molecular Weight508.70 g/mol
Exact Mass508.22
IUPAC Name[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate
SMILESCC(C)CCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1
InChIInChI=1S/C23H40O8S2/c1-20(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-17-22(30-32(24,25)26)19-23(18-21)31-33(27,28)29/h17-20H,3-16H2,1-2H3,(H,24,25,26)(H,27,28,29)
InChIKeyVBETUEATYIPPMD-UHFFFAOYSA-N
XLogP6.32
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(14-methylpentadecyl)-5-sulfooxyphenyl] hydrogen sulfate
CID 20507718
[3-hydroxy-5-(13-methyltetradecyl)phenyl] hydrogen sulfate
CID 26176699
[3-[(13S)-13-methylpentadecyl]-5-sulfooxyphenyl] hydrogen sulfate
CID 163129894
[3-hydroxy-5-[(11R)-11-methyltetradecyl]phenyl] hydrogen sulfate
CID 162816604
[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
CID 162986741
[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate
CID 101283397
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
[(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
[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
(4-nonylphenyl) hydrogen sulfate
CID 18186063
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365

Frequently Asked Questions

What is the IUPAC name of [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate?
The IUPAC name of [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate (CID 11855002) is [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate.
What is the SMILES notation for [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate?
The canonical SMILES for [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate is CC(C)CCCCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1.
What is the InChIKey of [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate?
The InChIKey is VBETUEATYIPPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O8S2/c1-20(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-17-22(30-32(24,25)26)19-23(18-21)31-33(27,28)29/h17-20H,3-16H2,1-2H3,(H,24,25,26)(H,27,28,29).
What are the key properties of [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate?
[3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate has a molecular weight of 508.70 g/mol, XLogP of 6.32, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(15-methylhexadecyl)-5-sulfooxyphenyl] hydrogen sulfate is sourced from PubChem (CID 11855002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).