(2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate

C15H24O5S — CID 132558505

IUPAC(2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate
SMILESCCCCCc1cc(O)c(CCCC)c(OS(=O)(=O)O)c1
InChIInChI=1S/C15H24O5S/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(11-12)20-21(17,18)19/h10-11,16H,3-9H2,1-2H3,(H,17,18,19)
InChIKeyLIEYPYWEGONIHA-UHFFFAOYSA-N
MW316.42 g/mol
LogP3.65
Rot. Bonds9

About (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate

(2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate (PubChem CID 132558505) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate
PubChem CID132558505
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name(2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate
SMILESCCCCCc1cc(O)c(CCCC)c(OS(=O)(=O)O)c1
InChIInChI=1S/C15H24O5S/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(11-12)20-21(17,18)19/h10-11,16H,3-9H2,1-2H3,(H,17,18,19)
InChIKeyLIEYPYWEGONIHA-UHFFFAOYSA-N
XLogP3.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.65
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

2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
3-methoxy-2-pentyl-5-propylphenol
CID 134929797
2-ethyl-3-methoxy-5-pentylphenol
CID 123850544
5-dodecyl-2-sulfooxybenzoic acid
CID 19779159
2-hydroxy-6-phenoxy-4-undecylbenzenesulfonic acid
CID 101295414
(4-nonylphenyl) hydrogen sulfate
CID 18186063
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] hydrogen sulfate;pyridine
CID 175947450
5-hexylbenzene-1,2,3-triol
CID 54026211
[3-[(16S,17R)-16,17-dihydroxypentacosyl]-5-hydroxyphenyl] hydrogen sulfate
CID 162986741
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
2,6-dimethoxy-4-pentylphenol
CID 22625510

Frequently Asked Questions

What is the IUPAC name of (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate?
The IUPAC name of (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate (CID 132558505) is (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate.
What is the SMILES notation for (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate?
The canonical SMILES for (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate is CCCCCc1cc(O)c(CCCC)c(OS(=O)(=O)O)c1.
What is the InChIKey of (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate?
The InChIKey is LIEYPYWEGONIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5S/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(11-12)20-21(17,18)19/h10-11,16H,3-9H2,1-2H3,(H,17,18,19).
What are the key properties of (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate?
(2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate has a molecular weight of 316.42 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-3-hydroxy-5-pentylphenyl) hydrogen sulfate is sourced from PubChem (CID 132558505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).