2-(4-tributylstannylphenyl)ethanesulfonic acid

C20H36O3SSn — CID 87619939

IUPAC2-(4-tributylstannylphenyl)ethanesulfonic acid
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(CCS(=O)(=O)O)cc1
InChIInChI=1S/C8H9O3S.3C4H9.Sn/c9-12(10,11)7-6-8-4-2-1-3-5-8;3*1-3-4-2;/h2-5H,6-7H2,(H,9,10,11);3*1,3-4H2,2H3;
InChIKeySMOMETOPRCUKTM-UHFFFAOYSA-N
MW475.28 g/mol
LogP5.17
Rot. Bonds13

About 2-(4-tributylstannylphenyl)ethanesulfonic acid

2-(4-tributylstannylphenyl)ethanesulfonic acid (PubChem CID 87619939) has the molecular formula C20H36O3SSn and a molecular weight of 475.28 g/mol. Its IUPAC name is 2-(4-tributylstannylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(4-tributylstannylphenyl)ethanesulfonic acid
PubChem CID87619939
Molecular FormulaC20H36O3SSn
Molecular Weight475.28 g/mol
Exact Mass476.14
IUPAC Name2-(4-tributylstannylphenyl)ethanesulfonic acid
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(CCS(=O)(=O)O)cc1
InChIInChI=1S/C8H9O3S.3C4H9.Sn/c9-12(10,11)7-6-8-4-2-1-3-5-8;3*1-3-4-2;/h2-5H,6-7H2,(H,9,10,11);3*1,3-4H2,2H3;
InChIKeySMOMETOPRCUKTM-UHFFFAOYSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.28
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[4-(9-chlorononyl)phenyl]stannane
CID 19991924
(4-hexylphenyl)methanesulfonic acid
CID 87108805
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
4-tributylstannylbenzamide
CID 11004124
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
3-(4-dodecylanilino)-3-hydroxypropane-1-sulfonic acid
CID 141171182
4-tributylstannylbenzohydrazide
CID 66858741
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991

Frequently Asked Questions

What is the IUPAC name of 2-(4-tributylstannylphenyl)ethanesulfonic acid?
The IUPAC name of 2-(4-tributylstannylphenyl)ethanesulfonic acid (CID 87619939) is 2-(4-tributylstannylphenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(4-tributylstannylphenyl)ethanesulfonic acid?
The canonical SMILES for 2-(4-tributylstannylphenyl)ethanesulfonic acid is CCCC[Sn](CCCC)(CCCC)c1ccc(CCS(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-tributylstannylphenyl)ethanesulfonic acid?
The InChIKey is SMOMETOPRCUKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3S.3C4H9.Sn/c9-12(10,11)7-6-8-4-2-1-3-5-8;3*1-3-4-2;/h2-5H,6-7H2,(H,9,10,11);3*1,3-4H2,2H3;.
What are the key properties of 2-(4-tributylstannylphenyl)ethanesulfonic acid?
2-(4-tributylstannylphenyl)ethanesulfonic acid has a molecular weight of 475.28 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tributylstannylphenyl)ethanesulfonic acid is sourced from PubChem (CID 87619939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).