3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate

C12H10F4N4O4S — CID 155381857

IUPAC3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=CC(=O)NCCCOS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C12H10F4N4O4S/c1-2-6(21)18-4-3-5-24-25(22,23)12-9(15)7(13)11(19-20-17)8(14)10(12)16/h2H,1,3-5H2,(H,18,21)
InChIKeyHKGJZRRODPNTIB-UHFFFAOYSA-N
MW382.30 g/mol
LogP2.58
Rot. Bonds8

About 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate

3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 155381857) has the molecular formula C12H10F4N4O4S and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID155381857
Molecular FormulaC12H10F4N4O4S
Molecular Weight382.30 g/mol
Exact Mass382.04
IUPAC Name3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=CC(=O)NCCCOS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C12H10F4N4O4S/c1-2-6(21)18-4-3-5-24-25(22,23)12-9(15)7(13)11(19-20-17)8(14)10(12)16/h2H,1,3-5H2,(H,18,21)
InChIKeyHKGJZRRODPNTIB-UHFFFAOYSA-N
XLogP2.58
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate (CID 155381857) is 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate is C=CC(=O)NCCCOS(=O)(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is HKGJZRRODPNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N4O4S/c1-2-6(21)18-4-3-5-24-25(22,23)12-9(15)7(13)11(19-20-17)8(14)10(12)16/h2H,1,3-5H2,(H,18,21).
What are the key properties of 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate?
3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 382.30 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)propyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 155381857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).