[7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate

C26H18FNO6S2 — CID 58572287

IUPAC[7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate
SMILESCN1C(C(=O)c2ccc3ccccc3c2)=C(OS(=O)(=O)c2ccccc2)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C26H18FNO6S2/c1-28-24(25(29)19-12-11-17-7-5-6-8-18(17)15-19)26(34-36(32,33)21-9-3-2-4-10-21)22-14-13-20(27)16-23(22)35(28,30)31/h2-16H,1H3
InChIKeyMOTVCQKJRGVSQF-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.57
Rot. Bonds5

About [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate

[7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate (PubChem CID 58572287) has the molecular formula C26H18FNO6S2 and a molecular weight of 523.56 g/mol. Its IUPAC name is [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate.

Molecular Properties

Compound Name[7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate
PubChem CID58572287
Molecular FormulaC26H18FNO6S2
Molecular Weight523.56 g/mol
Exact Mass523.06
IUPAC Name[7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate
SMILESCN1C(C(=O)c2ccc3ccccc3c2)=C(OS(=O)(=O)c2ccccc2)c2ccc(F)cc2S1(=O)=O
InChIInChI=1S/C26H18FNO6S2/c1-28-24(25(29)19-12-11-17-7-5-6-8-18(17)15-19)26(34-36(32,33)21-9-3-2-4-10-21)22-14-13-20(27)16-23(22)35(28,30)31/h2-16H,1H3
InChIKeyMOTVCQKJRGVSQF-UHFFFAOYSA-N
XLogP4.57
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate?
The IUPAC name of [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate (CID 58572287) is [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate.
What is the SMILES notation for [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate?
The canonical SMILES for [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate is CN1C(C(=O)c2ccc3ccccc3c2)=C(OS(=O)(=O)c2ccccc2)c2ccc(F)cc2S1(=O)=O.
What is the InChIKey of [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate?
The InChIKey is MOTVCQKJRGVSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FNO6S2/c1-28-24(25(29)19-12-11-17-7-5-6-8-18(17)15-19)26(34-36(32,33)21-9-3-2-4-10-21)22-14-13-20(27)16-23(22)35(28,30)31/h2-16H,1H3.
What are the key properties of [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate?
[7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate has a molecular weight of 523.56 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-2-methyl-3-(naphthalene-2-carbonyl)-1,1-dioxo-1λ6,2-benzothiazin-4-yl] benzenesulfonate is sourced from PubChem (CID 58572287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).