2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid

C12H15ClFNO5S — CID 106120518

IUPAC2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
SMILESCC(O)CCCNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClFNO5S/c1-7(16)3-2-4-15-21(19,20)8-5-9(12(17)18)11(13)10(14)6-8/h5-7,15-16H,2-4H2,1H3,(H,17,18)
InChIKeySSZLTVDGOOOZNC-UHFFFAOYSA-N
MW339.77 g/mol
LogP1.62
Rot. Bonds7

About 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid

2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid (PubChem CID 106120518) has the molecular formula C12H15ClFNO5S and a molecular weight of 339.77 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
PubChem CID106120518
Molecular FormulaC12H15ClFNO5S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
SMILESCC(O)CCCNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClFNO5S/c1-7(16)3-2-4-15-21(19,20)8-5-9(12(17)18)11(13)10(14)6-8/h5-7,15-16H,2-4H2,1H3,(H,17,18)
InChIKeySSZLTVDGOOOZNC-UHFFFAOYSA-N
XLogP1.62
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 81450456
2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642752
2,5-dichloro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120585
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120527
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83177835
N-(4-hydroxypentyl)-3,5-dimethylbenzenesulfonamide
CID 106125984
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
CID 81452105
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
CID 81451923

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid (CID 106120518) is 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid is CC(O)CCCNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid?
The InChIKey is SSZLTVDGOOOZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO5S/c1-7(16)3-2-4-15-21(19,20)8-5-9(12(17)18)11(13)10(14)6-8/h5-7,15-16H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid?
2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid has a molecular weight of 339.77 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid is sourced from PubChem (CID 106120518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).