[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate

C12H15Cl3O9S3 — CID 19421172

IUPAC[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)Oc1cccc(OS(=O)(=O)CCCl)c1OS(=O)(=O)CCCl
InChIInChI=1S/C12H15Cl3O9S3/c13-4-7-25(16,17)22-10-2-1-3-11(23-26(18,19)8-5-14)12(10)24-27(20,21)9-6-15/h1-3H,4-9H2
InChIKeyPANCAHSHNLXKFV-UHFFFAOYSA-N
MW505.80 g/mol
LogP1.53
Rot. Bonds12

About [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate

[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate (PubChem CID 19421172) has the molecular formula C12H15Cl3O9S3 and a molecular weight of 505.80 g/mol. Its IUPAC name is [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate.

Molecular Properties

Compound Name[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate
PubChem CID19421172
Molecular FormulaC12H15Cl3O9S3
Molecular Weight505.80 g/mol
Exact Mass503.89
IUPAC Name[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate
SMILESO=S(=O)(CCCl)Oc1cccc(OS(=O)(=O)CCCl)c1OS(=O)(=O)CCCl
InChIInChI=1S/C12H15Cl3O9S3/c13-4-7-25(16,17)22-10-2-1-3-11(23-26(18,19)8-5-14)12(10)24-27(20,21)9-6-15/h1-3H,4-9H2
InChIKeyPANCAHSHNLXKFV-UHFFFAOYSA-N
XLogP1.53
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.80
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Pyrogallol tris-(methanesulfonate)
CID 15333521
[3,4-Bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
CID 19421199
[2,3-Bis(1,2,2-trifluoroethylsulfonyloxy)phenyl] 1,2,2-trifluoroethanesulfonate
CID 18415621
[3,4-Bis(1,1,1-trifluoropropan-2-ylsulfonyloxy)phenyl] 1,1,1-trifluoropropane-2-sulfonate
CID 18785326
[2,3-Bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)phenyl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 19350389
[2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)phenyl] 2,2,2-trifluoroethanesulfonate
CID 19421173
[3,4-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)phenyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102714
[3,4-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102715
[3,4-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)phenyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102716
[2,3-Bis(1,1,2-trifluoroethylsulfonyloxy)phenyl] 1,1,2-trifluoroethanesulfonate
CID 88178315
[2,3-Bis(6,6,6-trifluorohexylsulfonyloxy)phenyl] 6,6,6-trifluorohexane-1-sulfonate
CID 150713142
[3,4-Bis(methylsulfonyloxy)phenyl] methanesulfonate
CID 10109152

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate?
The IUPAC name of [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate (CID 19421172) is [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate.
What is the SMILES notation for [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate?
The canonical SMILES for [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate is O=S(=O)(CCCl)Oc1cccc(OS(=O)(=O)CCCl)c1OS(=O)(=O)CCCl.
What is the InChIKey of [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate?
The InChIKey is PANCAHSHNLXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3O9S3/c13-4-7-25(16,17)22-10-2-1-3-11(23-26(18,19)8-5-14)12(10)24-27(20,21)9-6-15/h1-3H,4-9H2.
What are the key properties of [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate?
[2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate has a molecular weight of 505.80 g/mol, XLogP of 1.53, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2-chloroethylsulfonyloxy)phenyl] 2-chloroethanesulfonate is sourced from PubChem (CID 19421172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).