4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid

C12H15NO5S — CID 82921849

IUPAC4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid
SMILESC=C(CC)COc1ccc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C12H15NO5S/c1-3-8(2)7-18-10-5-4-9(12(14)15)6-11(10)19(13,16)17/h4-6H,2-3,7H2,1H3,(H,14,15)(H2,13,16,17)
InChIKeySHYHRLQPFMTOJZ-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.38
Rot. Bonds6

About 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid

4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid (PubChem CID 82921849) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid
PubChem CID82921849
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid
SMILESC=C(CC)COc1ccc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C12H15NO5S/c1-3-8(2)7-18-10-5-4-9(12(14)15)6-11(10)19(13,16)17/h4-6H,2-3,7H2,1H3,(H,14,15)(H2,13,16,17)
InChIKeySHYHRLQPFMTOJZ-UHFFFAOYSA-N
XLogP1.38
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(dimethylamino)-2-oxoethoxy]-3-sulfamoylbenzoic acid
CID 82921995
4-but-2-ynoxy-3-sulfamoylbenzoic acid
CID 82921556
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
CID 103135622
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
CID 62386977
5-(2-methylidenebutoxy)quinoline-8-sulfonamide
CID 103045360
2-cyclopropylethyl 4-ethoxy-3-sulfamoylbenzoate
CID 106207062
N-butan-2-yl-4-ethoxy-3-sulfamoylbenzamide
CID 60722617
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
2-(4-fluoro-2-sulfamoylphenoxy)acetic acid
CID 62103698
3-chlorosulfonyl-4-(3-methylbut-3-enoxy)benzoic acid
CID 114471834

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid?
The IUPAC name of 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid (CID 82921849) is 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid?
The canonical SMILES for 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid is C=C(CC)COc1ccc(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid?
The InChIKey is SHYHRLQPFMTOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-3-8(2)7-18-10-5-4-9(12(14)15)6-11(10)19(13,16)17/h4-6H,2-3,7H2,1H3,(H,14,15)(H2,13,16,17).
What are the key properties of 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid?
4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid is sourced from PubChem (CID 82921849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).