3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid

C12H16FNO5S — CID 82720980

IUPAC3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NOC(C)(C)C
InChIInChI=1S/C12H16FNO5S/c1-7-9(13)5-8(11(15)16)6-10(7)20(17,18)14-19-12(2,3)4/h5-6,14H,1-4H3,(H,15,16)
InChIKeyBDKQWACQMDMPPX-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.84
Rot. Bonds4

About 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid

3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid (PubChem CID 82720980) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
PubChem CID82720980
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)NOC(C)(C)C
InChIInChI=1S/C12H16FNO5S/c1-7-9(13)5-8(11(15)16)6-10(7)20(17,18)14-19-12(2,3)4/h5-6,14H,1-4H3,(H,15,16)
InChIKeyBDKQWACQMDMPPX-UHFFFAOYSA-N
XLogP1.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
3-[(2,6-difluorophenyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 71941450
4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720467
3-fluoro-5-[(2-methoxy-2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 104655092
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3-(2,3-dihydroxypropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 66168902
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371
3-[2-(dimethylamino)propylsulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 61043671
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid (CID 82720980) is 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)NOC(C)(C)C.
What is the InChIKey of 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The InChIKey is BDKQWACQMDMPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-7-9(13)5-8(11(15)16)6-10(7)20(17,18)14-19-12(2,3)4/h5-6,14H,1-4H3,(H,15,16).
What are the key properties of 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid is sourced from PubChem (CID 82720980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).