sodium 2-heptatriacontylbenzenesulfonate

C43H79NaO3S — CID 101306498

IUPACsodium 2-heptatriacontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C43H80O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-40-37-38-41-43(42)47(44,45)46;/h37-38,40-41H,2-36,39H2,1H3,(H,44,45,46);/q;+1/p-1
InChIKeyLQKKQUFEHJCPGD-UHFFFAOYSA-M
MW699.16 g/mol
LogP11.81
Rot. Bonds37

About sodium 2-heptatriacontylbenzenesulfonate

sodium 2-heptatriacontylbenzenesulfonate (PubChem CID 101306498) has the molecular formula C43H79NaO3S and a molecular weight of 699.16 g/mol. Its IUPAC name is sodium 2-heptatriacontylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-heptatriacontylbenzenesulfonate
PubChem CID101306498
Molecular FormulaC43H79NaO3S
Molecular Weight699.16 g/mol
Exact Mass698.56
IUPAC Namesodium 2-heptatriacontylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C43H80O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-40-37-38-41-43(42)47(44,45)46;/h37-38,40-41H,2-36,39H2,1H3,(H,44,45,46);/q;+1/p-1
InChIKeyLQKKQUFEHJCPGD-UHFFFAOYSA-M
XLogP11.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.16
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium 2-tridecylbenzenesulfonate
CID 23699607
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376

Frequently Asked Questions

What is the IUPAC name of sodium 2-heptatriacontylbenzenesulfonate?
The IUPAC name of sodium 2-heptatriacontylbenzenesulfonate (CID 101306498) is sodium 2-heptatriacontylbenzenesulfonate.
What is the SMILES notation for sodium 2-heptatriacontylbenzenesulfonate?
The canonical SMILES for sodium 2-heptatriacontylbenzenesulfonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-heptatriacontylbenzenesulfonate?
The InChIKey is LQKKQUFEHJCPGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H80O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-40-37-38-41-43(42)47(44,45)46;/h37-38,40-41H,2-36,39H2,1H3,(H,44,45,46);/q;+1/p-1.
What are the key properties of sodium 2-heptatriacontylbenzenesulfonate?
sodium 2-heptatriacontylbenzenesulfonate has a molecular weight of 699.16 g/mol, XLogP of 11.81, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-heptatriacontylbenzenesulfonate is sourced from PubChem (CID 101306498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).