[2,3,4-tri(nonyl)phenyl] hydrogen sulfite

C33H60O3S — CID 154149359

IUPAC[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
SMILESCCCCCCCCCc1ccc(OS(=O)O)c(CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C33H60O3S/c1-4-7-10-13-16-19-22-25-30-28-29-33(36-37(34)35)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2/h28-29H,4-27H2,1-3H3,(H,34,35)
InChIKeyZLQSODLMEKRJJJ-UHFFFAOYSA-N
MW536.91 g/mol
LogP11.08
Rot. Bonds26

About [2,3,4-tri(nonyl)phenyl] hydrogen sulfite

[2,3,4-tri(nonyl)phenyl] hydrogen sulfite (PubChem CID 154149359) has the molecular formula C33H60O3S and a molecular weight of 536.91 g/mol. Its IUPAC name is [2,3,4-tri(nonyl)phenyl] hydrogen sulfite.

Molecular Properties

Compound Name[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
PubChem CID154149359
Molecular FormulaC33H60O3S
Molecular Weight536.91 g/mol
Exact Mass536.43
IUPAC Name[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
SMILESCCCCCCCCCc1ccc(OS(=O)O)c(CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C33H60O3S/c1-4-7-10-13-16-19-22-25-30-28-29-33(36-37(34)35)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2/h28-29H,4-27H2,1-3H3,(H,34,35)
InChIKeyZLQSODLMEKRJJJ-UHFFFAOYSA-N
XLogP11.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-octylphenyl) hydrogen sulfite
CID 21399380
(2-octylnaphthalen-1-yl) hydrogen sulfite
CID 155147504
dihydroxy-sulfanylidene-(2,3,4-trihexylphenoxy)-λ5-phosphane
CID 23331135
phosphane;tris([2,3,4-tri(nonyl)phenyl] dihydrogen phosphite)
CID 172726216
(2,3,4-tripentylphenyl) dihydrogen phosphite
CID 141324371
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
3,4-diheptyl-2-hexylphenol
CID 66866250
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
1,2,3,4-tetrabutylbenzene
CID 11220391

Frequently Asked Questions

What is the IUPAC name of [2,3,4-tri(nonyl)phenyl] hydrogen sulfite?
The IUPAC name of [2,3,4-tri(nonyl)phenyl] hydrogen sulfite (CID 154149359) is [2,3,4-tri(nonyl)phenyl] hydrogen sulfite.
What is the SMILES notation for [2,3,4-tri(nonyl)phenyl] hydrogen sulfite?
The canonical SMILES for [2,3,4-tri(nonyl)phenyl] hydrogen sulfite is CCCCCCCCCc1ccc(OS(=O)O)c(CCCCCCCCC)c1CCCCCCCCC.
What is the InChIKey of [2,3,4-tri(nonyl)phenyl] hydrogen sulfite?
The InChIKey is ZLQSODLMEKRJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O3S/c1-4-7-10-13-16-19-22-25-30-28-29-33(36-37(34)35)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2/h28-29H,4-27H2,1-3H3,(H,34,35).
What are the key properties of [2,3,4-tri(nonyl)phenyl] hydrogen sulfite?
[2,3,4-tri(nonyl)phenyl] hydrogen sulfite has a molecular weight of 536.91 g/mol, XLogP of 11.08, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tri(nonyl)phenyl] hydrogen sulfite is sourced from PubChem (CID 154149359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).