1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid

C10H11NO4S — CID 167261210

IUPAC1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid
SMILESCCC(c1noc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C10H11NO4S/c1-2-9(16(12,13)14)10-7-5-3-4-6-8(7)15-11-10/h3-6,9H,2H2,1H3,(H,12,13,14)
InChIKeyFRNDYZCQTXSGIK-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.17
Rot. Bonds3

About 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid

1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid (PubChem CID 167261210) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid
PubChem CID167261210
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid
SMILESCCC(c1noc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C10H11NO4S/c1-2-9(16(12,13)14)10-7-5-3-4-6-8(7)15-11-10/h3-6,9H,2H2,1H3,(H,12,13,14)
InChIKeyFRNDYZCQTXSGIK-UHFFFAOYSA-N
XLogP2.17
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,2-benzoxazol-3-yl)-2-methylpropane-1-sulfonamide
CID 162436350
3-amino-2-(1,2-benzoxazol-3-yl)propanoic acid
CID 82396094
1-quinolin-4-ylpropane-1-sulfonic acid
CID 90989010
[1,2-benzoxazol-3-yl(chloro)methyl]-imino-oxo-phenyl-λ6-sulfane
CID 12631887
ethyl 2-(1,2-benzoxazol-3-yl)-2-cyanoacetate
CID 14112855
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
1-(1,2-benzoxazol-3-yl)ethanesulfinamide
CID 166937430
benzyl 2-(1,2-benzoxazol-3-yl)propanoate
CID 134527830
2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole
CID 160787627
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
N-(1,2-benzoxazol-3-yl)propane-1-sulfonamide
CID 175392982
1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
CID 90624393

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid (CID 167261210) is 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid is CCC(c1noc2ccccc12)S(=O)(=O)O.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid?
The InChIKey is FRNDYZCQTXSGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-2-9(16(12,13)14)10-7-5-3-4-6-8(7)15-11-10/h3-6,9H,2H2,1H3,(H,12,13,14).
What are the key properties of 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid?
1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid has a molecular weight of 241.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 167261210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).