[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate

C19H10Cl3NO4S — CID 71957072

IUPAC[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2cc(Cl)ccc2o1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H10Cl3NO4S/c20-11-8-9-16-14(10-11)23-19(26-16)12-4-1-2-6-15(12)27-28(24,25)17-7-3-5-13(21)18(17)22/h1-10H
InChIKeyKUPXHSOITDMJHC-UHFFFAOYSA-N
MW454.72 g/mol
LogP6.22
Rot. Bonds4

About [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate

[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate (PubChem CID 71957072) has the molecular formula C19H10Cl3NO4S and a molecular weight of 454.72 g/mol. Its IUPAC name is [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
PubChem CID71957072
Molecular FormulaC19H10Cl3NO4S
Molecular Weight454.72 g/mol
Exact Mass452.94
IUPAC Name[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2cc(Cl)ccc2o1)c1cccc(Cl)c1Cl
InChIInChI=1S/C19H10Cl3NO4S/c20-11-8-9-16-14(10-11)23-19(26-16)12-4-1-2-6-15(12)27-28(24,25)17-7-3-5-13(21)18(17)22/h1-10H
InChIKeyKUPXHSOITDMJHC-UHFFFAOYSA-N
XLogP6.22
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 83282588
[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2,3-dichlorobenzenesulfonate
CID 83290165
[2-(5-chloro-1,3-benzoxazol-2-yl)-4-methylphenyl] 2,4-dichlorobenzenesulfonate
CID 83285794
[2-(4-methyl-1,3-benzoxazol-2-yl)phenyl] 2,4-dichlorobenzenesulfonate
CID 71957086
[2-(1,3-benzoxazol-2-yl)-5-chlorophenyl] 2-(trifluoromethoxy)benzenesulfonate
CID 83290167
[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
CID 42669691
5-chloro-2-(2,5-dichlorophenyl)-1,3-benzoxazole
CID 95911053
[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-phenylmethanone
CID 122383206
[5-chloro-2-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl] 2-methoxybenzenesulfonate
CID 83285585
3-(5-chloro-1,3-benzoxazol-2-yl)benzene-1,2-diamine
CID 168953701
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
[2-(6-methyl-1,3-benzoxazol-2-yl)phenyl] 2-cyanobenzenesulfonate
CID 91635904

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The IUPAC name of [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate (CID 71957072) is [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate.
What is the SMILES notation for [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The canonical SMILES for [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate is O=S(=O)(Oc1ccccc1-c1nc2cc(Cl)ccc2o1)c1cccc(Cl)c1Cl.
What is the InChIKey of [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
The InChIKey is KUPXHSOITDMJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3NO4S/c20-11-8-9-16-14(10-11)23-19(26-16)12-4-1-2-6-15(12)27-28(24,25)17-7-3-5-13(21)18(17)22/h1-10H.
What are the key properties of [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate?
[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate has a molecular weight of 454.72 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-1,3-benzoxazol-2-yl)phenyl] 2,3-dichlorobenzenesulfonate is sourced from PubChem (CID 71957072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).