3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate

C18H19NO4S — CID 22180524

IUPAC3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H19NO4S/c1-24(21,22)23-12-6-11-19-18(20)17-15-9-4-2-7-13(15)14-8-3-5-10-16(14)17/h2-5,7-10,17H,6,11-12H2,1H3,(H,19,20)
InChIKeyMTDQYQJFVPMTIE-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.28
Rot. Bonds6

About 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate

3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate (PubChem CID 22180524) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate.

Molecular Properties

Compound Name3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate
PubChem CID22180524
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCNC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H19NO4S/c1-24(21,22)23-12-6-11-19-18(20)17-15-9-4-2-7-13(15)14-8-3-5-10-16(14)17/h2-5,7-10,17H,6,11-12H2,1H3,(H,19,20)
InChIKeyMTDQYQJFVPMTIE-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate?
The IUPAC name of 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate (CID 22180524) is 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate.
What is the SMILES notation for 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate?
The canonical SMILES for 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate is CS(=O)(=O)OCCCNC(=O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate?
The InChIKey is MTDQYQJFVPMTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-24(21,22)23-12-6-11-19-18(20)17-15-9-4-2-7-13(15)14-8-3-5-10-16(14)17/h2-5,7-10,17H,6,11-12H2,1H3,(H,19,20).
What are the key properties of 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate?
3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate has a molecular weight of 345.42 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluorene-9-carbonylamino)propyl methanesulfonate is sourced from PubChem (CID 22180524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).