2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

C22H26Cl2F3N2O3PS2 — CID 142603877

About 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate

2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (PubChem CID 142603877) has the molecular formula C22H26Cl2F3N2O3PS2 and a molecular weight of 589.47 g/mol. Its IUPAC name is 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
• PubChem CID: 142603877
• Molecular Formula: C22H26Cl2F3N2O3PS2
• Molecular Weight: 589.47 g/mol
• Exact Mass: 588.05
• IUPAC Name: 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
• SMILES: O=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCSSCCCc1c(F)c(F)c(O)c(P)c1F
• InChI: InChI=1S/C22H26Cl2F3N2O3PS2/c23-7-9-29(10-8-24)15-5-3-14(4-6-15)28-22(31)32-11-13-35-34-12-1-2-16-17(25)19(27)20(30)21(33)18(16)26/h3-6,30H,1-2,7-13,33H2,(H,28,31)
• InChIKey: ZMORLUJHSGSZDD-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.47
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The IUPAC name of 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate (CID 142603877) is 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate.

What is the SMILES notation for 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The canonical SMILES for 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is O=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCSSCCCc1c(F)c(F)c(O)c(P)c1F.

What is the InChIKey of 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

The InChIKey is ZMORLUJHSGSZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2F3N2O3PS2/c23-7-9-29(10-8-24)15-5-3-14(4-6-15)28-22(31)32-11-13-35-34-12-1-2-16-17(25)19(27)20(30)21(33)18(16)26/h3-6,30H,1-2,7-13,33H2,(H,28,31).

What are the key properties of 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate?

2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate has a molecular weight of 589.47 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate is sourced from PubChem (CID 142603877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).