2-chloro-4-tributylstannylbenzoic acid

C19H31ClO2Sn — CID 177426097

IUPAC2-chloro-4-tributylstannylbenzoic acid
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C7H4ClO2.3C4H9.Sn/c8-6-4-2-1-3-5(6)7(9)10;3*1-3-4-2;/h1,3-4H,(H,9,10);3*1,3-4H2,2H3;
InChIKeyJWOSYZSXPBJKGB-UHFFFAOYSA-N
MW445.62 g/mol
LogP6.09
Rot. Bonds11

About 2-chloro-4-tributylstannylbenzoic acid

2-chloro-4-tributylstannylbenzoic acid (PubChem CID 177426097) has the molecular formula C19H31ClO2Sn and a molecular weight of 445.62 g/mol. Its IUPAC name is 2-chloro-4-tributylstannylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-tributylstannylbenzoic acid
PubChem CID177426097
Molecular FormulaC19H31ClO2Sn
Molecular Weight445.62 g/mol
Exact Mass446.10
IUPAC Name2-chloro-4-tributylstannylbenzoic acid
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C7H4ClO2.3C4H9.Sn/c8-6-4-2-1-3-5(6)7(9)10;3*1-3-4-2;/h1,3-4H,(H,9,10);3*1,3-4H2,2H3;
InChIKeyJWOSYZSXPBJKGB-UHFFFAOYSA-N
XLogP6.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-tributylstannylbenzoic acid?
The IUPAC name of 2-chloro-4-tributylstannylbenzoic acid (CID 177426097) is 2-chloro-4-tributylstannylbenzoic acid.
What is the SMILES notation for 2-chloro-4-tributylstannylbenzoic acid?
The canonical SMILES for 2-chloro-4-tributylstannylbenzoic acid is CCCC[Sn](CCCC)(CCCC)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-tributylstannylbenzoic acid?
The InChIKey is JWOSYZSXPBJKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClO2.3C4H9.Sn/c8-6-4-2-1-3-5(6)7(9)10;3*1-3-4-2;/h1,3-4H,(H,9,10);3*1,3-4H2,2H3;.
What are the key properties of 2-chloro-4-tributylstannylbenzoic acid?
2-chloro-4-tributylstannylbenzoic acid has a molecular weight of 445.62 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-tributylstannylbenzoic acid is sourced from PubChem (CID 177426097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).