[2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid

C16H14FN2O8S3+ — CID 59893296

IUPAC[2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid
SMILESCc1ccc2c(c1)N(CS(=O)(=O)O)C(=Cc1oc3cc(F)sc3[n+]1CS(=O)(=O)O)O2
InChIInChI=1S/C16H13FN2O8S3/c1-9-2-3-11-10(4-9)18(7-29(20,21)22)14(26-11)6-15-19(8-30(23,24)25)16-12(27-15)5-13(17)28-16/h2-6H,7-8H2,1H3,(H-,20,21,22,23,24,25)/p+1
InChIKeySRRMRMXKTSBIRJ-UHFFFAOYSA-O
MW477.49 g/mol
LogP2.12
Rot. Bonds5

About [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid

[2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid (PubChem CID 59893296) has the molecular formula C16H14FN2O8S3+ and a molecular weight of 477.49 g/mol. Its IUPAC name is [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid
PubChem CID59893296
Molecular FormulaC16H14FN2O8S3+
Molecular Weight477.49 g/mol
Exact Mass476.99
IUPAC Name[2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid
SMILESCc1ccc2c(c1)N(CS(=O)(=O)O)C(=Cc1oc3cc(F)sc3[n+]1CS(=O)(=O)O)O2
InChIInChI=1S/C16H13FN2O8S3/c1-9-2-3-11-10(4-9)18(7-29(20,21)22)14(26-11)6-15-19(8-30(23,24)25)16-12(27-15)5-13(17)28-16/h2-6H,7-8H2,1H3,(H-,20,21,22,23,24,25)/p+1
InChIKeySRRMRMXKTSBIRJ-UHFFFAOYSA-O
XLogP2.12
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid?
The IUPAC name of [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid (CID 59893296) is [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid.
What is the SMILES notation for [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid?
The canonical SMILES for [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid is Cc1ccc2c(c1)N(CS(=O)(=O)O)C(=Cc1oc3cc(F)sc3[n+]1CS(=O)(=O)O)O2.
What is the InChIKey of [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid?
The InChIKey is SRRMRMXKTSBIRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13FN2O8S3/c1-9-2-3-11-10(4-9)18(7-29(20,21)22)14(26-11)6-15-19(8-30(23,24)25)16-12(27-15)5-13(17)28-16/h2-6H,7-8H2,1H3,(H-,20,21,22,23,24,25)/p+1.
What are the key properties of [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid?
[2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid has a molecular weight of 477.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-fluoro-3-(sulfomethyl)thieno[2,3-d][1,3]oxazol-3-ium-2-yl]methylidene]-5-methyl-1,3-benzoxazol-3-yl]methanesulfonic acid is sourced from PubChem (CID 59893296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).