4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid

C13H17NO6S — CID 103135622

IUPAC4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
SMILESCC1CCC(COc2ccc(C(=O)O)cc2S(N)(=O)=O)O1
InChIInChI=1S/C13H17NO6S/c1-8-2-4-10(20-8)7-19-11-5-3-9(13(15)16)6-12(11)21(14,17)18/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeyTYVUBRYAYAPFCA-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.98
Rot. Bonds5

About 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid

4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid (PubChem CID 103135622) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
PubChem CID103135622
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid
SMILESCC1CCC(COc2ccc(C(=O)O)cc2S(N)(=O)=O)O1
InChIInChI=1S/C13H17NO6S/c1-8-2-4-10(20-8)7-19-11-5-3-9(13(15)16)6-12(11)21(14,17)18/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeyTYVUBRYAYAPFCA-UHFFFAOYSA-N
XLogP0.98
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
4-(oxan-4-ylmethoxy)-3-sulfamoylbenzoic acid
CID 62386977
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103134531
4-but-2-ynoxy-3-sulfamoylbenzoic acid
CID 82921556
4-[2-(dimethylamino)-2-oxoethoxy]-3-sulfamoylbenzoic acid
CID 82921995
5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103132673
4-(2-methylidenebutoxy)-3-sulfamoylbenzoic acid
CID 82921849
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540
(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate
CID 103136966
3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]aniline
CID 103132575
3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134506
3-chlorosulfonyl-4-(cyclobutylmethoxy)benzoic acid
CID 65458945

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid?
The IUPAC name of 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid (CID 103135622) is 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid.
What is the SMILES notation for 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid?
The canonical SMILES for 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid is CC1CCC(COc2ccc(C(=O)O)cc2S(N)(=O)=O)O1.
What is the InChIKey of 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid?
The InChIKey is TYVUBRYAYAPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-2-4-10(20-8)7-19-11-5-3-9(13(15)16)6-12(11)21(14,17)18/h3,5-6,8,10H,2,4,7H2,1H3,(H,15,16)(H2,14,17,18).
What are the key properties of 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid?
4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyloxolan-2-yl)methoxy]-3-sulfamoylbenzoic acid is sourced from PubChem (CID 103135622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).