3-butoxy-4-methyl-5-sulfamoylbenzoic acid

C12H17NO5S — CID 119091613

IUPAC3-butoxy-4-methyl-5-sulfamoylbenzoic acid
SMILESCCCCOc1cc(C(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H17NO5S/c1-3-4-5-18-10-6-9(12(14)15)7-11(8(10)2)19(13,16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H2,13,16,17)
InChIKeyPOZLYUNTCJVCBH-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.52
Rot. Bonds6

About 3-butoxy-4-methyl-5-sulfamoylbenzoic acid

3-butoxy-4-methyl-5-sulfamoylbenzoic acid (PubChem CID 119091613) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-butoxy-4-methyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-butoxy-4-methyl-5-sulfamoylbenzoic acid
PubChem CID119091613
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-butoxy-4-methyl-5-sulfamoylbenzoic acid
SMILESCCCCOc1cc(C(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H17NO5S/c1-3-4-5-18-10-6-9(12(14)15)7-11(8(10)2)19(13,16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H2,13,16,17)
InChIKeyPOZLYUNTCJVCBH-UHFFFAOYSA-N
XLogP1.52
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312161
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873
2-amino-5-butoxybenzene-1,4-disulfonamide
CID 154394583
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
5-amino-3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzenesulfonamide
CID 104559989
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
CID 160510007
2-pentoxyterephthalic acid
CID 86182031
2-butoxy-5-chlorobenzenesulfonamide
CID 62103523
4-methyl-2-pentoxybenzenesulfonamide
CID 50876723
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-methyl-5-sulfamoylbenzoic acid?
The IUPAC name of 3-butoxy-4-methyl-5-sulfamoylbenzoic acid (CID 119091613) is 3-butoxy-4-methyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-butoxy-4-methyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-butoxy-4-methyl-5-sulfamoylbenzoic acid is CCCCOc1cc(C(=O)O)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 3-butoxy-4-methyl-5-sulfamoylbenzoic acid?
The InChIKey is POZLYUNTCJVCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-3-4-5-18-10-6-9(12(14)15)7-11(8(10)2)19(13,16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H2,13,16,17).
What are the key properties of 3-butoxy-4-methyl-5-sulfamoylbenzoic acid?
3-butoxy-4-methyl-5-sulfamoylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-methyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 119091613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).