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

bis(4-hydroxyphenyl)-phenylsulfanium
CID 14453763
bis(4-hydroxyphenyl)-phenylsulfanium hexafluorophosphate
CID 23132993
bis(4-hydroxyphenyl)-phenylsulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 23133190
bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium
CID 22901782
bis(benzene-1,4-diol);carbonic acid
CID 68999082
bis(4-fluorophenyl)-(4-hydroxyphenyl)sulfanium;trifluoromethanesulfonate
CID 18411309
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
benzene-1,4-diol;bis(carbonochloridic acid)
CID 88626598
benzene-1,4-diol;carbamic acid
CID 158152403
sodium;acetic acid;4-hydroxybenzoic acid;acetate
CID 175708691
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
disodium;phenol;carbonate
CID 161303410

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).