2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide

C10H13NO4S — CID 89218776

IUPAC2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1cc(O)c(C=O)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H13NO4S/c1-6(2)7-3-9(13)8(5-12)10(4-7)16(11,14)15/h3-6,13H,1-2H3,(H2,11,14,15)
InChIKeyXUXRSABFCSRESG-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.98
Rot. Bonds3

About 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide

2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide (PubChem CID 89218776) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide
PubChem CID89218776
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1cc(O)c(C=O)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H13NO4S/c1-6(2)7-3-9(13)8(5-12)10(4-7)16(11,14)15/h3-6,13H,1-2H3,(H2,11,14,15)
InChIKeyXUXRSABFCSRESG-UHFFFAOYSA-N
XLogP0.98
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-2-hydroxy-5-propan-2-ylbenzenesulfonamide;hydrochloride
CID 21296923
(4-propan-2-yl-2-sulfamoylphenyl)boronic acid
CID 68648266
5-hydroxy-7-propan-2-ylnaphthalene-2-carbaldehyde
CID 59942998
7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline-5-sulfonamide
CID 156572232
4-fluoro-2,5-di(propan-2-yl)benzenesulfonamide
CID 21492069
2-hydroxy-3-methyl-5-propan-2-ylbenzaldehyde
CID 71330905
2-butyl-5-propan-2-ylbenzenesulfonamide
CID 142683434
2-bromo-3,5-di(propan-2-yl)phenol
CID 11550631
5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide
CID 142795857
3-fluoro-2-formyl-5-methoxybenzenesulfonamide
CID 89218777
2-acetyl-4-(difluoromethyl)-6-hydroxybenzaldehyde
CID 171032574
5-butan-2-yl-3-tert-butyl-2-hydroxybenzenesulfonamide
CID 87743869

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide (CID 89218776) is 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide is CC(C)c1cc(O)c(C=O)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide?
The InChIKey is XUXRSABFCSRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-6(2)7-3-9(13)8(5-12)10(4-7)16(11,14)15/h3-6,13H,1-2H3,(H2,11,14,15).
What are the key properties of 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide?
2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide has a molecular weight of 243.28 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-hydroxy-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 89218776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).