1,3-benzoxazol-2-ylmethanesulfonic acid

C8H7NO4S — CID 12745947

IUPAC1,3-benzoxazol-2-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1nc2ccccc2o1
InChIInChI=1S/C8H7NO4S/c10-14(11,12)5-8-9-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,10,11,12)
InChIKeyIXGGEJANEMRHLL-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.22
Rot. Bonds2

About 1,3-benzoxazol-2-ylmethanesulfonic acid

1,3-benzoxazol-2-ylmethanesulfonic acid (PubChem CID 12745947) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethanesulfonic acid.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethanesulfonic acid
PubChem CID12745947
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name1,3-benzoxazol-2-ylmethanesulfonic acid
SMILESO=S(=O)(O)Cc1nc2ccccc2o1
InChIInChI=1S/C8H7NO4S/c10-14(11,12)5-8-9-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,10,11,12)
InChIKeyIXGGEJANEMRHLL-UHFFFAOYSA-N
XLogP1.22
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.22
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

2-ethyl-1,3-benzoxazole
CID 23239
1,3-benzoxazole-2-sulfonic acid;silver
CID 160787540
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
2-(1,3-benzoxazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 66478066
1-(1,3-benzoxazol-2-ylmethyl)piperidine-4-carboxamide
CID 9443132
amino 4-(1,3-benzoxazol-2-yl)butanoate
CID 174418719
2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520108
2-(1,3-benzoxazol-2-yl)-1-(oxan-4-yl)ethanone
CID 62905162
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
N-[3-(1,3-benzoxazol-2-yl)propyl]formamide
CID 87717717

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethanesulfonic acid?
The IUPAC name of 1,3-benzoxazol-2-ylmethanesulfonic acid (CID 12745947) is 1,3-benzoxazol-2-ylmethanesulfonic acid.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethanesulfonic acid?
The canonical SMILES for 1,3-benzoxazol-2-ylmethanesulfonic acid is O=S(=O)(O)Cc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethanesulfonic acid?
The InChIKey is IXGGEJANEMRHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-14(11,12)5-8-9-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,10,11,12).
What are the key properties of 1,3-benzoxazol-2-ylmethanesulfonic acid?
1,3-benzoxazol-2-ylmethanesulfonic acid has a molecular weight of 213.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethanesulfonic acid is sourced from PubChem (CID 12745947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).