hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium

C19H16O6S — CID 158302778

IUPAChydrogen carbonate;tris(4-hydroxyphenyl)sulfanium
SMILESO=C([O-])O.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H14O3S.CH2O3/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3)4/h1-12H,(H2-,19,20,21);(H2,2,3,4)
InChIKeyGMRUUIRUJLAEST-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.79
Rot. Bonds3

About hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium

hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium (PubChem CID 158302778) has the molecular formula C19H16O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium.

Molecular Properties

Compound Namehydrogen carbonate;tris(4-hydroxyphenyl)sulfanium
PubChem CID158302778
Molecular FormulaC19H16O6S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Namehydrogen carbonate;tris(4-hydroxyphenyl)sulfanium
SMILESO=C([O-])O.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H14O3S.CH2O3/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3)4/h1-12H,(H2-,19,20,21);(H2,2,3,4)
InChIKeyGMRUUIRUJLAEST-UHFFFAOYSA-N
XLogP2.79
TPSA121.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bisphenol S
CID 6626
4,4'-Thiodiphenol
CID 17570
Phenol, 2,2'-thiobis-
CID 83665
4-(Benzenesulfonyl)phenol
CID 343804
Phenol, 4,4'-(methylenebis(oxy-2,1-ethanediylthio))bis-
CID 3086375
2-((4-Hydroxyphenyl)sulfanyl)acetic acid
CID 277285
Phenol, 4,4'-(oxybis(2,1-ethanediylthio))bis-
CID 22345972
Phenol, 4,4'-sulfinylbis-
CID 74497
Phenol, 4,4'-sulfonylbis-, sodium salt (1:1)
CID 23682444
3-[(4-Hydroxyphenyl)sulfanyl]propanoic Acid
CID 18368973
4-(Phenylthio)phenol
CID 11310195
S-4-Hydroxyphenyl ethanethioate
CID 20255893

Frequently Asked Questions

What is the IUPAC name of hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium?
The IUPAC name of hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium (CID 158302778) is hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium.
What is the SMILES notation for hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium?
The canonical SMILES for hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium is O=C([O-])O.Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium?
The InChIKey is GMRUUIRUJLAEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S.CH2O3/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;2-1(3)4/h1-12H,(H2-,19,20,21);(H2,2,3,4).
What are the key properties of hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium?
hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium has a molecular weight of 372.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen carbonate;tris(4-hydroxyphenyl)sulfanium is sourced from PubChem (CID 158302778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).