9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid

C15H13NO5S — CID 175249700

IUPAC9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid
SMILESCOC(=O)NC1c2ccccc2-c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C15H13NO5S/c1-21-15(17)16-14-12-5-3-2-4-10(12)11-7-6-9(8-13(11)14)22(18,19)20/h2-8,14H,1H3,(H,16,17)(H,18,19,20)
InChIKeyGLTCMYGLQYAKGT-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.36
Rot. Bonds2

About 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid

9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid (PubChem CID 175249700) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid.

Molecular Properties

Compound Name9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid
PubChem CID175249700
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid
SMILESCOC(=O)NC1c2ccccc2-c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C15H13NO5S/c1-21-15(17)16-14-12-5-3-2-4-10(12)11-7-6-9(8-13(11)14)22(18,19)20/h2-8,14H,1H3,(H,16,17)(H,18,19,20)
InChIKeyGLTCMYGLQYAKGT-UHFFFAOYSA-N
XLogP2.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid?
The IUPAC name of 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid (CID 175249700) is 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid.
What is the SMILES notation for 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid?
The canonical SMILES for 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid is COC(=O)NC1c2ccccc2-c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid?
The InChIKey is GLTCMYGLQYAKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-21-15(17)16-14-12-5-3-2-4-10(12)11-7-6-9(8-13(11)14)22(18,19)20/h2-8,14H,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid?
9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid has a molecular weight of 319.34 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(methoxycarbonylamino)-9H-fluorene-2-sulfonic acid is sourced from PubChem (CID 175249700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).