(4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid

C15H11ClF3NO5S — CID 175441015

IUPAC(4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid
SMILESCCOC(=O)c1ccc(N(c2cc(F)c(Cl)cc2F)S(=O)(=O)O)c(F)c1
InChIInChI=1S/C15H11ClF3NO5S/c1-2-25-15(21)8-3-4-13(11(18)5-8)20(26(22,23)24)14-7-10(17)9(16)6-12(14)19/h3-7H,2H2,1H3,(H,22,23,24)
InChIKeyKGKJSLYMUBFIOM-UHFFFAOYSA-N
MW409.77 g/mol
LogP3.87
Rot. Bonds5

About (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid

(4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid (PubChem CID 175441015) has the molecular formula C15H11ClF3NO5S and a molecular weight of 409.77 g/mol. Its IUPAC name is (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid.

Molecular Properties

Compound Name(4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid
PubChem CID175441015
Molecular FormulaC15H11ClF3NO5S
Molecular Weight409.77 g/mol
Exact Mass409.00
IUPAC Name(4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid
SMILESCCOC(=O)c1ccc(N(c2cc(F)c(Cl)cc2F)S(=O)(=O)O)c(F)c1
InChIInChI=1S/C15H11ClF3NO5S/c1-2-25-15(21)8-3-4-13(11(18)5-8)20(26(22,23)24)14-7-10(17)9(16)6-12(14)19/h3-7H,2H2,1H3,(H,22,23,24)
InChIKeyKGKJSLYMUBFIOM-UHFFFAOYSA-N
XLogP3.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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 (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid?
The IUPAC name of (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid (CID 175441015) is (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid.
What is the SMILES notation for (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid?
The canonical SMILES for (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid is CCOC(=O)c1ccc(N(c2cc(F)c(Cl)cc2F)S(=O)(=O)O)c(F)c1.
What is the InChIKey of (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid?
The InChIKey is KGKJSLYMUBFIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO5S/c1-2-25-15(21)8-3-4-13(11(18)5-8)20(26(22,23)24)14-7-10(17)9(16)6-12(14)19/h3-7H,2H2,1H3,(H,22,23,24).
What are the key properties of (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid?
(4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid has a molecular weight of 409.77 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,5-difluorophenyl)-(4-ethoxycarbonyl-2-fluorophenyl)sulfamic acid is sourced from PubChem (CID 175441015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).