3,4,5-tridodecoxybenzenesulfonic acid

C42H78O6S — CID 102452900

IUPAC3,4,5-tridodecoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCOc1cc(S(=O)(=O)O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C42H78O6S/c1-4-7-10-13-16-19-22-25-28-31-34-46-40-37-39(49(43,44)45)38-41(47-35-32-29-26-23-20-17-14-11-8-5-2)42(40)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,43,44,45)
InChIKeyUVLHHCWFFMXJFK-UHFFFAOYSA-N
MW711.15 g/mol
LogP13.83
Rot. Bonds37

About 3,4,5-tridodecoxybenzenesulfonic acid

3,4,5-tridodecoxybenzenesulfonic acid (PubChem CID 102452900) has the molecular formula C42H78O6S and a molecular weight of 711.15 g/mol. Its IUPAC name is 3,4,5-tridodecoxybenzenesulfonic acid.

Molecular Properties

Compound Name3,4,5-tridodecoxybenzenesulfonic acid
PubChem CID102452900
Molecular FormulaC42H78O6S
Molecular Weight711.15 g/mol
Exact Mass710.55
IUPAC Name3,4,5-tridodecoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCOc1cc(S(=O)(=O)O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C42H78O6S/c1-4-7-10-13-16-19-22-25-28-31-34-46-40-37-39(49(43,44)45)38-41(47-35-32-29-26-23-20-17-14-11-8-5-2)42(40)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,43,44,45)
InChIKeyUVLHHCWFFMXJFK-UHFFFAOYSA-N
XLogP13.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.15
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-3,5-dimethylbenzenesulfonic acid
CID 87685895
4-heptadecoxy-3,5-dimethylbenzenesulfonic acid
CID 87685149
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
(3,4,5-trihexoxyphenyl)phosphonic acid
CID 177459721
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
3,4,5-trihexoxybenzaldehyde
CID 15316903

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tridodecoxybenzenesulfonic acid?
The IUPAC name of 3,4,5-tridodecoxybenzenesulfonic acid (CID 102452900) is 3,4,5-tridodecoxybenzenesulfonic acid.
What is the SMILES notation for 3,4,5-tridodecoxybenzenesulfonic acid?
The canonical SMILES for 3,4,5-tridodecoxybenzenesulfonic acid is CCCCCCCCCCCCOc1cc(S(=O)(=O)O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 3,4,5-tridodecoxybenzenesulfonic acid?
The InChIKey is UVLHHCWFFMXJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O6S/c1-4-7-10-13-16-19-22-25-28-31-34-46-40-37-39(49(43,44)45)38-41(47-35-32-29-26-23-20-17-14-11-8-5-2)42(40)48-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,43,44,45).
What are the key properties of 3,4,5-tridodecoxybenzenesulfonic acid?
3,4,5-tridodecoxybenzenesulfonic acid has a molecular weight of 711.15 g/mol, XLogP of 13.83, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tridodecoxybenzenesulfonic acid is sourced from PubChem (CID 102452900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).