2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid

C12H14FNO5S — CID 81434533

IUPAC2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NC2CC(O)C2)cc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO5S/c1-6-2-9(5-10(11(6)13)12(16)17)20(18,19)14-7-3-8(15)4-7/h2,5,7-8,14-15H,3-4H2,1H3,(H,16,17)
InChIKeyFZSYOUPAVDFHPG-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.63
Rot. Bonds4

About 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid

2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid (PubChem CID 81434533) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid
PubChem CID81434533
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)NC2CC(O)C2)cc(C(=O)O)c1F
InChIInChI=1S/C12H14FNO5S/c1-6-2-9(5-10(11(6)13)12(16)17)20(18,19)14-7-3-8(15)4-7/h2,5,7-8,14-15H,3-4H2,1H3,(H,16,17)
InChIKeyFZSYOUPAVDFHPG-UHFFFAOYSA-N
XLogP0.63
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid (CID 81434533) is 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid is Cc1cc(S(=O)(=O)NC2CC(O)C2)cc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid?
The InChIKey is FZSYOUPAVDFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-6-2-9(5-10(11(6)13)12(16)17)20(18,19)14-7-3-8(15)4-7/h2,5,7-8,14-15H,3-4H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid?
2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-hydroxycyclobutyl)sulfamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 81434533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).