(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

C19H15ClO6S2 — CID 35294249

IUPAC(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C19H15ClO6S2/c1-27(21,22)17-11-12-18(20)19(13-17)28(23,24)26-16-9-7-15(8-10-16)25-14-5-3-2-4-6-14/h2-13H,1H3
InChIKeyPMIPFAPGMHAQDO-UHFFFAOYSA-N
MW438.91 g/mol
LogP4.30
Rot. Bonds6

About (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate

(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (PubChem CID 35294249) has the molecular formula C19H15ClO6S2 and a molecular weight of 438.91 g/mol. Its IUPAC name is (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
PubChem CID35294249
Molecular FormulaC19H15ClO6S2
Molecular Weight438.91 g/mol
Exact Mass438.00
IUPAC Name(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
SMILESCS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C19H15ClO6S2/c1-27(21,22)17-11-12-18(20)19(13-17)28(23,24)26-16-9-7-15(8-10-16)25-14-5-3-2-4-6-14/h2-13H,1H3
InChIKeyPMIPFAPGMHAQDO-UHFFFAOYSA-N
XLogP4.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35308324
(2-methylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35290322
[2-(trifluoromethyl)phenyl] 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35320348
diphenyl 4-methylbenzene-1,3-disulfonate
CID 163451445
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
(5-methyl-2-propan-2-ylphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate
CID 35292429
(4-chloro-3-methylphenyl) benzenesulfonate
CID 26948597
2-chloro-N-[4-(2-chlorophenoxy)phenyl]-5-methylsulfonylbenzamide
CID 34168356
(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate
CID 24656910
2-chloro-5-methylsulfonyl-N-(2-phenylethyl)benzenesulfonamide
CID 134043562
3,4-dichloro-N-(4-phenoxyphenyl)benzenesulfonamide
CID 21210578
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The IUPAC name of (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate (CID 35294249) is (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate.
What is the SMILES notation for (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The canonical SMILES for (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
The InChIKey is PMIPFAPGMHAQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO6S2/c1-27(21,22)17-11-12-18(20)19(13-17)28(23,24)26-16-9-7-15(8-10-16)25-14-5-3-2-4-6-14/h2-13H,1H3.
What are the key properties of (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate?
(4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate has a molecular weight of 438.91 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 2-chloro-5-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 35294249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).