2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate

C14H9F4O12S3- — CID 177105589

IUPAC2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate
SMILESCS(=O)(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C14H10F4O12S3/c1-31(20,21)29-9-7-2(12-11(27-7)10(9)30-33(12,25)26)14(19)28-8-3(15)5(17)13(32(22,23)24)6(18)4(8)16/h2,7,9-12H,1H3,(H,22,23,24)/p-1
InChIKeyZYJONZVPBXAGHI-UHFFFAOYSA-M
MW541.41 g/mol
LogP-1.11
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate (PubChem CID 177105589) has the molecular formula C14H9F4O12S3- and a molecular weight of 541.41 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate
PubChem CID177105589
Molecular FormulaC14H9F4O12S3-
Molecular Weight541.41 g/mol
Exact Mass540.92
IUPAC Name2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate
SMILESCS(=O)(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C14H10F4O12S3/c1-31(20,21)29-9-7-2(12-11(27-7)10(9)30-33(12,25)26)14(19)28-8-3(15)5(17)13(32(22,23)24)6(18)4(8)16/h2,7,9-12H,1H3,(H,22,23,24)/p-1
InChIKeyZYJONZVPBXAGHI-UHFFFAOYSA-M
XLogP-1.11
TPSA179.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate (CID 177105589) is 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate is CS(=O)(=O)OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate?
The InChIKey is ZYJONZVPBXAGHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10F4O12S3/c1-31(20,21)29-9-7-2(12-11(27-7)10(9)30-33(12,25)26)14(19)28-8-3(15)5(17)13(32(22,23)24)6(18)4(8)16/h2,7,9-12H,1H3,(H,22,23,24)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate has a molecular weight of 541.41 g/mol, XLogP of -1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2-methylsulfonyloxy-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzenesulfonate is sourced from PubChem (CID 177105589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).