2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid

C11H13ClFNO5S — CID 83177835

IUPAC2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
SMILESCC(CCO)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClFNO5S/c1-6(2-3-15)14-20(18,19)7-4-8(11(16)17)10(12)9(13)5-7/h4-6,14-15H,2-3H2,1H3,(H,16,17)
InChIKeyZJDISPRRXPPPBG-UHFFFAOYSA-N
MW325.75 g/mol
LogP1.23
Rot. Bonds6

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

2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid (PubChem CID 83177835) has the molecular formula C11H13ClFNO5S and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
PubChem CID83177835
Molecular FormulaC11H13ClFNO5S
Molecular Weight325.75 g/mol
Exact Mass325.02
IUPAC Name2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
SMILESCC(CCO)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClFNO5S/c1-6(2-3-15)14-20(18,19)7-4-8(11(16)17)10(12)9(13)5-7/h4-6,14-15H,2-3H2,1H3,(H,16,17)
InChIKeyZJDISPRRXPPPBG-UHFFFAOYSA-N
XLogP1.23
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 81450456
2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
CID 81451923
2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120518
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
CID 81452105
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83177701
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655079
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)-4-methoxybenzenesulfonamide
CID 114626060
2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642752

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid (CID 83177835) is 2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid is CC(CCO)NS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is ZJDISPRRXPPPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO5S/c1-6(2-3-15)14-20(18,19)7-4-8(11(16)17)10(12)9(13)5-7/h4-6,14-15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid?
2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid has a molecular weight of 325.75 g/mol, XLogP of 1.23, 6 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-hydroxybutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 83177835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).