(E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)

C13H13F6NO7S4 — CID 135480231

IUPAC(E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)
SMILESC/[S+]=C1\SCCc2ccccc2\C1=[NH+]/O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H11NOS2.2CHF3O3S/c1-14-11-10(12-13)9-5-3-2-4-8(9)6-7-15-11;2*2-1(3,4)8(5,6)7/h2-5H,6-7H2,1H3;2*(H,5,6,7)/b12-10+;;
InChIKeyYXIMAUHRGBWCMN-PFNYCKIMSA-N
MW537.50 g/mol
LogP0.18
Rot. Bonds

About (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)

(E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate) (PubChem CID 135480231) has the molecular formula C13H13F6NO7S4 and a molecular weight of 537.50 g/mol. Its IUPAC name is (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name(E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)
PubChem CID135480231
Molecular FormulaC13H13F6NO7S4
Molecular Weight537.50 g/mol
Exact Mass536.95
IUPAC Name(E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)
SMILESC/[S+]=C1\SCCc2ccccc2\C1=[NH+]/O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H11NOS2.2CHF3O3S/c1-14-11-10(12-13)9-5-3-2-4-8(9)6-7-15-11;2*2-1(3,4)8(5,6)7/h2-5H,6-7H2,1H3;2*(H,5,6,7)/b12-10+;;
InChIKeyYXIMAUHRGBWCMN-PFNYCKIMSA-N
XLogP0.18
TPSA148.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12957299
2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 44888296
9,10-dihydrophenanthrene;ethane
CID 143759681
2,3-dihydro-1H-indene;methanesulfonate
CID 19699408
ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
CID 22239513
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
9H-fluorene;methanesulfonic acid
CID 172770963
iodobenzene;trifluoromethanesulfonate
CID 18458510
benzenethiol;trifluoromethanesulfonate
CID 23284292
10H-anthracen-9-one;ethane;methanol
CID 90976205
methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
CID 44888385
2-hexyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12656061

Frequently Asked Questions

What is the IUPAC name of (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)?
The IUPAC name of (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate) (CID 135480231) is (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate) is C/[S+]=C1\SCCc2ccccc2\C1=[NH+]/O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)?
The InChIKey is YXIMAUHRGBWCMN-PFNYCKIMSA-N. The full InChI is InChI=1S/C11H11NOS2.2CHF3O3S/c1-14-11-10(12-13)9-5-3-2-4-8(9)6-7-15-11;2*2-1(3,4)8(5,6)7/h2-5H,6-7H2,1H3;2*(H,5,6,7)/b12-10+;;.
What are the key properties of (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate)?
(E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate) has a molecular weight of 537.50 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hydroxy-(4-methylsulfoniumylidene-1,2-dihydro-3-benzothiepin-5-ylidene)azanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 135480231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).