3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid

C10H11FO5S — CID 79186797

IUPAC3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCCO)c(F)c1
InChIInChI=1S/C10H11FO5S/c11-8-6-7(10(13)14)2-3-9(8)17(15,16)5-1-4-12/h2-3,6,12H,1,4-5H2,(H,13,14)
InChIKeyTWAQCGIHSGOOQV-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.68
Rot. Bonds5

About 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid

3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid (PubChem CID 79186797) has the molecular formula C10H11FO5S and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
PubChem CID79186797
Molecular FormulaC10H11FO5S
Molecular Weight262.26 g/mol
Exact Mass262.03
IUPAC Name3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCCO)c(F)c1
InChIInChI=1S/C10H11FO5S/c11-8-6-7(10(13)14)2-3-9(8)17(15,16)5-1-4-12/h2-3,6,12H,1,4-5H2,(H,13,14)
InChIKeyTWAQCGIHSGOOQV-UHFFFAOYSA-N
XLogP0.68
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(2-propylsulfonylethylsulfonyl)benzoic acid
CID 106726683
4-(2-bromoprop-2-enylsulfonyl)-3-fluorobenzoic acid
CID 79187164
4-bromo-3-(5-hydroxypentylsulfonyl)benzoic acid
CID 55052958
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
3-fluoro-4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylbenzoic acid
CID 79187231
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 79186723
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348582
2-(3-hydroxypropylsulfonyl)benzoic acid
CID 66878034
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid (CID 79186797) is 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)CCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid?
The InChIKey is TWAQCGIHSGOOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO5S/c11-8-6-7(10(13)14)2-3-9(8)17(15,16)5-1-4-12/h2-3,6,12H,1,4-5H2,(H,13,14).
What are the key properties of 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid?
3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid is sourced from PubChem (CID 79186797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).