2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid

C14H13NO6S — CID 18682974

IUPAC2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Nc1cccc(C(O)O)c1
InChIInChI=1S/C14H13NO6S/c16-13(17)9-4-3-5-10(8-9)15-22(20,21)12-7-2-1-6-11(12)14(18)19/h1-8,13,15-17H,(H,18,19)
InChIKeyDIZAAKIWTPJCBJ-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.17
Rot. Bonds5

About 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid

2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 18682974) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID18682974
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)Nc1cccc(C(O)O)c1
InChIInChI=1S/C14H13NO6S/c16-13(17)9-4-3-5-10(8-9)15-22(20,21)12-7-2-1-6-11(12)14(18)19/h1-8,13,15-17H,(H,18,19)
InChIKeyDIZAAKIWTPJCBJ-UHFFFAOYSA-N
XLogP1.17
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid (CID 18682974) is 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)Nc1cccc(C(O)O)c1.
What is the InChIKey of 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is DIZAAKIWTPJCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c16-13(17)9-4-3-5-10(8-9)15-22(20,21)12-7-2-1-6-11(12)14(18)19/h1-8,13,15-17H,(H,18,19).
What are the key properties of 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid?
2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 323.33 g/mol, XLogP of 1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dihydroxymethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 18682974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).