3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride

C22H10Cl2F7O9PS3 — CID 87812295

IUPAC3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride
SMILESO=P(c1cccc(S(=O)(=O)F)c1)(c1ccc(OC(F)=C(F)F)c(S(=O)(=O)Cl)c1)c1ccc(OC(F)=C(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C22H10Cl2F7O9PS3/c23-42(33,34)17-9-12(4-6-15(17)39-21(29)19(25)26)41(32,11-2-1-3-14(8-11)44(31,37)38)13-5-7-16(40-22(30)20(27)28)18(10-13)43(24,35)36/h1-10H
InChIKeyFHTPZNUBKYCCRS-UHFFFAOYSA-N
MW749.38 g/mol
LogP5.67
Rot. Bonds10

About 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride

3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride (PubChem CID 87812295) has the molecular formula C22H10Cl2F7O9PS3 and a molecular weight of 749.38 g/mol. Its IUPAC name is 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride
PubChem CID87812295
Molecular FormulaC22H10Cl2F7O9PS3
Molecular Weight749.38 g/mol
Exact Mass747.85
IUPAC Name3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride
SMILESO=P(c1cccc(S(=O)(=O)F)c1)(c1ccc(OC(F)=C(F)F)c(S(=O)(=O)Cl)c1)c1ccc(OC(F)=C(F)F)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C22H10Cl2F7O9PS3/c23-42(33,34)17-9-12(4-6-15(17)39-21(29)19(25)26)41(32,11-2-1-3-14(8-11)44(31,37)38)13-5-7-16(40-22(30)20(27)28)18(10-13)43(24,35)36/h1-10H
InChIKeyFHTPZNUBKYCCRS-UHFFFAOYSA-N
XLogP5.67
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.38
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride?
The IUPAC name of 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride (CID 87812295) is 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride?
The canonical SMILES for 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride is O=P(c1cccc(S(=O)(=O)F)c1)(c1ccc(OC(F)=C(F)F)c(S(=O)(=O)Cl)c1)c1ccc(OC(F)=C(F)F)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride?
The InChIKey is FHTPZNUBKYCCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2F7O9PS3/c23-42(33,34)17-9-12(4-6-15(17)39-21(29)19(25)26)41(32,11-2-1-3-14(8-11)44(31,37)38)13-5-7-16(40-22(30)20(27)28)18(10-13)43(24,35)36/h1-10H.
What are the key properties of 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride?
3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride has a molecular weight of 749.38 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride is sourced from PubChem (CID 87812295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).