hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium

C37H52O6S — CID 161198618

IUPAChydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
SMILESCCCCCCOc1ccc([S+](c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.O=C([O-])O
InChIInChI=1S/C36H51O3S.CH2O3/c1-4-7-10-13-28-37-31-16-22-34(23-17-31)40(35-24-18-32(19-25-35)38-29-14-11-8-5-2)36-26-20-33(21-27-36)39-30-15-12-9-6-3;2-1(3)4/h16-27H,4-15,28-30H2,1-3H3;(H2,2,3,4)/q+1;/p-1
InChIKeyUURKMAOHTBMDNJ-UHFFFAOYSA-M
MW624.88 g/mol
LogP9.55
Rot. Bonds21

About hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium

hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium (PubChem CID 161198618) has the molecular formula C37H52O6S and a molecular weight of 624.88 g/mol. Its IUPAC name is hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium.

Molecular Properties

Compound Namehydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
PubChem CID161198618
Molecular FormulaC37H52O6S
Molecular Weight624.88 g/mol
Exact Mass624.35
IUPAC Namehydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
SMILESCCCCCCOc1ccc([S+](c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.O=C([O-])O
InChIInChI=1S/C36H51O3S.CH2O3/c1-4-7-10-13-28-37-31-16-22-34(23-17-31)40(35-24-18-32(19-25-35)38-29-14-11-8-5-2)36-26-20-33(21-27-36)39-30-15-12-9-6-3;2-1(3)4/h16-27H,4-15,28-30H2,1-3H3;(H2,2,3,4)/q+1;/p-1
InChIKeyUURKMAOHTBMDNJ-UHFFFAOYSA-M
XLogP9.55
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.88
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389

Frequently Asked Questions

What is the IUPAC name of hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium?
The IUPAC name of hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium (CID 161198618) is hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium.
What is the SMILES notation for hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium?
The canonical SMILES for hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium is CCCCCCOc1ccc([S+](c2ccc(OCCCCCC)cc2)c2ccc(OCCCCCC)cc2)cc1.O=C([O-])O.
What is the InChIKey of hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium?
The InChIKey is UURKMAOHTBMDNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H51O3S.CH2O3/c1-4-7-10-13-28-37-31-16-22-34(23-17-31)40(35-24-18-32(19-25-35)38-29-14-11-8-5-2)36-26-20-33(21-27-36)39-30-15-12-9-6-3;2-1(3)4/h16-27H,4-15,28-30H2,1-3H3;(H2,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium?
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium has a molecular weight of 624.88 g/mol, XLogP of 9.55, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium is sourced from PubChem (CID 161198618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).