5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid

C13H15ClO4S — CID 82891232

IUPAC5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid
SMILESC=CCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C13H15ClO4S/c1-3-4-5-6-19(17,18)12-8-10(14)7-11(9(12)2)13(15)16/h3,7-8H,1,4-6H2,2H3,(H,15,16)
InChIKeyUVACADZINFIMJM-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.09
Rot. Bonds6

About 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid

5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid (PubChem CID 82891232) has the molecular formula C13H15ClO4S and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid
PubChem CID82891232
Molecular FormulaC13H15ClO4S
Molecular Weight302.78 g/mol
Exact Mass302.04
IUPAC Name5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid
SMILESC=CCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C
InChIInChI=1S/C13H15ClO4S/c1-3-4-5-6-19(17,18)12-8-10(14)7-11(9(12)2)13(15)16/h3,7-8H,1,4-6H2,2H3,(H,15,16)
InChIKeyUVACADZINFIMJM-UHFFFAOYSA-N
XLogP3.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid?
The IUPAC name of 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid (CID 82891232) is 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid.
What is the SMILES notation for 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid?
The canonical SMILES for 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid is C=CCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1C.
What is the InChIKey of 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid?
The InChIKey is UVACADZINFIMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4S/c1-3-4-5-6-19(17,18)12-8-10(14)7-11(9(12)2)13(15)16/h3,7-8H,1,4-6H2,2H3,(H,15,16).
What are the key properties of 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid?
5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid has a molecular weight of 302.78 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid is sourced from PubChem (CID 82891232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).