[6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate

C33H21F2NO5S — CID 145049944

IUPAC[6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)Oc1ccc2c(c1)c(=O)oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12
InChIInChI=1S/C33H21F2NO5S/c1-33(34,35)42(38,39)41-23-13-14-24-27-18-21(12-16-31(27)40-32(37)28(24)19-23)20-11-15-30-26(17-20)25-9-5-6-10-29(25)36(30)22-7-3-2-4-8-22/h2-19H,1H3
InChIKeyXSEVNCMZQYBHHK-UHFFFAOYSA-N
MW581.60 g/mol
LogP8.03
Rot. Bonds5

About [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate

[6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate (PubChem CID 145049944) has the molecular formula C33H21F2NO5S and a molecular weight of 581.60 g/mol. Its IUPAC name is [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name[6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate
PubChem CID145049944
Molecular FormulaC33H21F2NO5S
Molecular Weight581.60 g/mol
Exact Mass581.11
IUPAC Name[6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)Oc1ccc2c(c1)c(=O)oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12
InChIInChI=1S/C33H21F2NO5S/c1-33(34,35)42(38,39)41-23-13-14-24-27-18-21(12-16-31(27)40-32(37)28(24)19-23)20-11-15-30-26(17-20)25-9-5-6-10-29(25)36(30)22-7-3-2-4-8-22/h2-19H,1H3
InChIKeyXSEVNCMZQYBHHK-UHFFFAOYSA-N
XLogP8.03
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

9-(Biphenyl-4-yloxycarbonyl)-10-methylacridinium trifluoromethanesulfonate
CID 139076321
3-(Furan-3-yl)-1-(4-methylphenyl)sulfonyl-2-(2-phenylmethoxynaphthalen-1-yl)-5-(trifluoromethyl)indole
CID 154715778
(3S)-3-[[2-(2-methoxynaphthalen-1-yl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-3-yl]methyl]-3-methyl-2H-inden-1-one
CID 164683406
(2,6-Dimethyl-4-phenylmethoxycarbonylphenyl) 2-methoxy-10-methyl-7-phenylmethoxyacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 21972294
(2,6-Dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 22114809
Trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate
CID 54491424
[2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594835
Phenyl 2-[(2,6-dimethyl-4-phenylmethoxycarbonylphenyl)methoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 87956008
3-Dibenzofuran-4-yl-9-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]carbazole
CID 90180764
[3-(2-Dibenzofuran-3-ylethynyl)-9-phenylcarbazol-2-yl] trifluoromethanesulfonate
CID 90310254
(3-Dibenzofuran-2-yl-9-phenylcarbazol-2-yl) trifluoromethanesulfonate
CID 90336977
[1-Phenyl-2-[2-(9-phenylcarbazol-3-yl)ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate
CID 90337233

Frequently Asked Questions

What is the IUPAC name of [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate?
The IUPAC name of [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate (CID 145049944) is [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate.
What is the SMILES notation for [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate?
The canonical SMILES for [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate is CC(F)(F)S(=O)(=O)Oc1ccc2c(c1)c(=O)oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12.
What is the InChIKey of [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate?
The InChIKey is XSEVNCMZQYBHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F2NO5S/c1-33(34,35)42(38,39)41-23-13-14-24-27-18-21(12-16-31(27)40-32(37)28(24)19-23)20-11-15-30-26(17-20)25-9-5-6-10-29(25)36(30)22-7-3-2-4-8-22/h2-19H,1H3.
What are the key properties of [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate?
[6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate has a molecular weight of 581.60 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-2-(9-phenylcarbazol-3-yl)benzo[c]chromen-8-yl] 1,1-difluoroethanesulfonate is sourced from PubChem (CID 145049944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).