5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid

C14H18ClFO4S — CID 43140657

IUPAC5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid
SMILESCCCCCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C14H18ClFO4S/c1-2-3-4-5-6-7-21(19,20)12-9-10(15)8-11(13(12)16)14(17)18/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyLALIRTTYUDBTFJ-UHFFFAOYSA-N
MW336.81 g/mol
LogP3.92
Rot. Bonds8

About 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid

5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid (PubChem CID 43140657) has the molecular formula C14H18ClFO4S and a molecular weight of 336.81 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid
PubChem CID43140657
Molecular FormulaC14H18ClFO4S
Molecular Weight336.81 g/mol
Exact Mass336.06
IUPAC Name5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid
SMILESCCCCCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C14H18ClFO4S/c1-2-3-4-5-6-7-21(19,20)12-9-10(15)8-11(13(12)16)14(17)18/h8-9H,2-7H2,1H3,(H,17,18)
InChIKeyLALIRTTYUDBTFJ-UHFFFAOYSA-N
XLogP3.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid (CID 43140657) is 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid is CCCCCCCS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid?
The InChIKey is LALIRTTYUDBTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO4S/c1-2-3-4-5-6-7-21(19,20)12-9-10(15)8-11(13(12)16)14(17)18/h8-9H,2-7H2,1H3,(H,17,18).
What are the key properties of 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid?
5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid has a molecular weight of 336.81 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-heptylsulfonylbenzoic acid is sourced from PubChem (CID 43140657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).