2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate

C14H6F4IO6S- — CID 153471621

IUPAC2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate
SMILESCOc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I
InChIInChI=1S/C14H7F4IO6S/c1-24-7-4-5(2-3-6(7)19)14(20)25-12-8(15)10(17)13(26(21,22)23)11(18)9(12)16/h2-4H,1H3,(H,21,22,23)/p-1
InChIKeyKEDZYHMXDWZSFR-UHFFFAOYSA-M
MW505.16 g/mol
LogP2.98
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate (PubChem CID 153471621) has the molecular formula C14H6F4IO6S- and a molecular weight of 505.16 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate
PubChem CID153471621
Molecular FormulaC14H6F4IO6S-
Molecular Weight505.16 g/mol
Exact Mass504.89
IUPAC Name2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate
SMILESCOc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I
InChIInChI=1S/C14H7F4IO6S/c1-24-7-4-5(2-3-6(7)19)14(20)25-12-8(15)10(17)13(26(21,22)23)11(18)9(12)16/h2-4H,1H3,(H,21,22,23)/p-1
InChIKeyKEDZYHMXDWZSFR-UHFFFAOYSA-M
XLogP2.98
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
2,4,5-Trifluoro-3-methoxybenzoic acid, phenyl ester
CID 25029316
m-Methoxybenzoic acid, 3,5-difluorophenyl ester
CID 530761
2,4,5-Trifluoro-3-methoxybenzoic acid, 3,5-difluophenyl ester
CID 91730368
2,4,5-Trifluoro-3-methoxybenzoic acid, 3-methylphenyl ester
CID 91730444
2,4,5-Trifluoro-3-methoxybenzoic acid, 4-methoxyphenyl ester
CID 91730450
1,3-Benzenedicarboxylic acid, 5-(4-sulfophenoxy)-, 1,3-dimethyl ester, sodium salt (1:1)
CID 23686656
Phenyl 2-fluoro-5-methoxybenzoate
CID 135022638
4-Fluorophenyl 3-methoxybenzoate
CID 734150
3-Methoxybenzoic acid, 2-fluorophenyl ester
CID 78776974
3-Methoxy-2,4,5-trifluorobenzoic acid, 3-fluorophenyl ester
CID 91730374
Benzenesulfonyl chloride, 4-(benzoyloxy)-
CID 190100

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate (CID 153471621) is 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate is COc1cc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)ccc1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate?
The InChIKey is KEDZYHMXDWZSFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H7F4IO6S/c1-24-7-4-5(2-3-6(7)19)14(20)25-12-8(15)10(17)13(26(21,22)23)11(18)9(12)16/h2-4H,1H3,(H,21,22,23)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate has a molecular weight of 505.16 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(4-iodo-3-methoxybenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).