[(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate

C9H12O9S3 — CID 88519869

IUPAC[(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate
SMILESCS(=O)(=O)C(OS(=O)(=O)O)(c1ccc(O)cc1)S(C)(=O)=O
InChIInChI=1S/C9H12O9S3/c1-19(11,12)9(20(2,13)14,18-21(15,16)17)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3,(H,15,16,17)
InChIKeyNKQASVFBLIOXPI-UHFFFAOYSA-N
MW360.39 g/mol
LogP-0.59
Rot. Bonds5

About [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate

[(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate (PubChem CID 88519869) has the molecular formula C9H12O9S3 and a molecular weight of 360.39 g/mol. Its IUPAC name is [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate.

Molecular Properties

Compound Name[(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate
PubChem CID88519869
Molecular FormulaC9H12O9S3
Molecular Weight360.39 g/mol
Exact Mass359.96
IUPAC Name[(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate
SMILESCS(=O)(=O)C(OS(=O)(=O)O)(c1ccc(O)cc1)S(C)(=O)=O
InChIInChI=1S/C9H12O9S3/c1-19(11,12)9(20(2,13)14,18-21(15,16)17)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3,(H,15,16,17)
InChIKeyNKQASVFBLIOXPI-UHFFFAOYSA-N
XLogP-0.59
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-2-sulfooxypropane-2-sulfonic acid
CID 172679823
2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride
CID 117048075
(4-hydroxyphenyl) methanesulfonate
CID 572998
methyl hydrogen sulfate;phenol
CID 174688864
4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
CID 21200860
bis(4-tert-butylphenol);zirconium
CID 87864994
4-tert-butylphenol;cobalt
CID 174380967
4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
4-tert-butylphenol;titanium
CID 20801499
4-tert-butylphenol;nickel
CID 162056786
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate?
The IUPAC name of [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate (CID 88519869) is [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate.
What is the SMILES notation for [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate?
The canonical SMILES for [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate is CS(=O)(=O)C(OS(=O)(=O)O)(c1ccc(O)cc1)S(C)(=O)=O.
What is the InChIKey of [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate?
The InChIKey is NKQASVFBLIOXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9S3/c1-19(11,12)9(20(2,13)14,18-21(15,16)17)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3,(H,15,16,17).
What are the key properties of [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate?
[(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate has a molecular weight of 360.39 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate is sourced from PubChem (CID 88519869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).