2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid

C12H10Cl2O4S — CID 113374204

IUPAC2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid
SMILESC#CCCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H10Cl2O4S/c1-2-3-4-7-19(17,18)9-6-5-8(13)10(11(9)14)12(15)16/h1,5-6H,3-4,7H2,(H,15,16)
InChIKeyVSXYFYNBALWJJZ-UHFFFAOYSA-N
MW321.18 g/mol
LogP2.88
Rot. Bonds5

About 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid

2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid (PubChem CID 113374204) has the molecular formula C12H10Cl2O4S and a molecular weight of 321.18 g/mol. Its IUPAC name is 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid
PubChem CID113374204
Molecular FormulaC12H10Cl2O4S
Molecular Weight321.18 g/mol
Exact Mass319.97
IUPAC Name2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid
SMILESC#CCCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H10Cl2O4S/c1-2-3-4-7-19(17,18)9-6-5-8(13)10(11(9)14)12(15)16/h1,5-6H,3-4,7H2,(H,15,16)
InChIKeyVSXYFYNBALWJJZ-UHFFFAOYSA-N
XLogP2.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid?
The IUPAC name of 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid (CID 113374204) is 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid.
What is the SMILES notation for 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid?
The canonical SMILES for 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid is C#CCCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid?
The InChIKey is VSXYFYNBALWJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O4S/c1-2-3-4-7-19(17,18)9-6-5-8(13)10(11(9)14)12(15)16/h1,5-6H,3-4,7H2,(H,15,16).
What are the key properties of 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid?
2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid has a molecular weight of 321.18 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid is sourced from PubChem (CID 113374204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).