3-(1-sulfamoylethyl)benzoic acid

C9H11NO4S — CID 122199057

IUPAC3-(1-sulfamoylethyl)benzoic acid
SMILESCC(c1cccc(C(=O)O)c1)S(N)(=O)=O
InChIInChI=1S/C9H11NO4S/c1-6(15(10,13)14)7-3-2-4-8(5-7)9(11)12/h2-6H,1H3,(H,11,12)(H2,10,13,14)
InChIKeyXLHIAIVWWVHFAZ-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.73
Rot. Bonds3

About 3-(1-sulfamoylethyl)benzoic acid

3-(1-sulfamoylethyl)benzoic acid (PubChem CID 122199057) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(1-sulfamoylethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-sulfamoylethyl)benzoic acid
PubChem CID122199057
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name3-(1-sulfamoylethyl)benzoic acid
SMILESCC(c1cccc(C(=O)O)c1)S(N)(=O)=O
InChIInChI=1S/C9H11NO4S/c1-6(15(10,13)14)7-3-2-4-8(5-7)9(11)12/h2-6H,1H3,(H,11,12)(H2,10,13,14)
InChIKeyXLHIAIVWWVHFAZ-UHFFFAOYSA-N
XLogP0.73
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 8739
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CID 7418
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CID 23645548
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CID 14572
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CID 11321189
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CID 9878510
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CID 49837191
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CID 229352
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CID 77670
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CID 220380
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CID 252654
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Frequently Asked Questions

What is the IUPAC name of 3-(1-sulfamoylethyl)benzoic acid?
The IUPAC name of 3-(1-sulfamoylethyl)benzoic acid (CID 122199057) is 3-(1-sulfamoylethyl)benzoic acid.
What is the SMILES notation for 3-(1-sulfamoylethyl)benzoic acid?
The canonical SMILES for 3-(1-sulfamoylethyl)benzoic acid is CC(c1cccc(C(=O)O)c1)S(N)(=O)=O.
What is the InChIKey of 3-(1-sulfamoylethyl)benzoic acid?
The InChIKey is XLHIAIVWWVHFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-6(15(10,13)14)7-3-2-4-8(5-7)9(11)12/h2-6H,1H3,(H,11,12)(H2,10,13,14).
What are the key properties of 3-(1-sulfamoylethyl)benzoic acid?
3-(1-sulfamoylethyl)benzoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-sulfamoylethyl)benzoic acid is sourced from PubChem (CID 122199057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).