sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide

C53H53Cl2F3N9NaO10S2 — CID 161167426

IUPACsodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide
SMILESC.C.O=S(Cl)Cl.O=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1.O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccccc2c2cc(F)ccc21.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3cc(F)ccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H15FN4O2.C17H14FNO4S.C17H16FNO3.2CH4.Cl2OS.N3.Na/c18-10-5-6-15-12(7-10)11-3-1-2-4-14(11)22(15)16-9-24-8-13(17(16)23)20-21-19;18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-21-9-16-17(15)23-24(20)22-16;18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-22-9-16(20)17(15)21;;;1-4(2)3;1-3-2;/h1-7,13,16-17,23H,8-9H2;1-7,15-17H,8-9H2;1-7,15-17,20-21H,8-9H2;2*1H4;;;/q;;;;;;-1;+1/t13-,16+,17+;15-,16-,17+,24?;15-,16-,17+;;;;;/m100...../s1
InChIKeyOGQRQEYEOMKDHB-NWMYZMSASA-N
MW1191.08 g/mol
LogP8.82
Rot. Bonds4

About sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide

sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide (PubChem CID 161167426) has the molecular formula C53H53Cl2F3N9NaO10S2 and a molecular weight of 1191.08 g/mol. Its IUPAC name is sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide.

Molecular Properties

Compound Namesodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide
PubChem CID161167426
Molecular FormulaC53H53Cl2F3N9NaO10S2
Molecular Weight1191.08 g/mol
Exact Mass1189.26
IUPAC Namesodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide
SMILESC.C.O=S(Cl)Cl.O=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1.O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccccc2c2cc(F)ccc21.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3cc(F)ccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H15FN4O2.C17H14FNO4S.C17H16FNO3.2CH4.Cl2OS.N3.Na/c18-10-5-6-15-12(7-10)11-3-1-2-4-14(11)22(15)16-9-24-8-13(17(16)23)20-21-19;18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-21-9-16-17(15)23-24(20)22-16;18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-22-9-16(20)17(15)21;;;1-4(2)3;1-3-2;/h1-7,13,16-17,23H,8-9H2;1-7,15-17H,8-9H2;1-7,15-17,20-21H,8-9H2;2*1H4;;;/q;;;;;;-1;+1/t13-,16+,17+;15-,16-,17+,24?;15-,16-,17+;;;;;/m100...../s1
InChIKeyOGQRQEYEOMKDHB-NWMYZMSASA-N
XLogP8.82
TPSA263.23 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.08
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol
CID 151253146
1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol
CID 152334780
1,4-Bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(tert-butylamino)hexane-2,5-diol
CID 175032354
1,4-Bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol
CID 175035217
1-(4-Benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol
CID 175037979
1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(N-[3-[1,3-di(carbazol-9-yl)propan-2-yloxy]-2-hydroxypropyl]-4-fluoroanilino)propan-2-ol
CID 5166777
sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 157939210
sodium;(3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide
CID 157940428
sodium;tert-butyl (3aS,7S,7aR)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 158009229
sodium;tert-butyl (3aR,7R,7aS)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3S,4S,5R)-3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4S,5R)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 158009230
sodium;tert-butyl 3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl (7S)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;thionyl dichloride;azide
CID 158009231
sodium;(3aS,7S,7aR)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-carbazol-9-yloxan-4-ol;(3S,4R,5S)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride;azide
CID 158335948

Frequently Asked Questions

What is the IUPAC name of sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide?
The IUPAC name of sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide (CID 161167426) is sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide.
What is the SMILES notation for sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide?
The canonical SMILES for sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide is C.C.O=S(Cl)Cl.O=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3cc(F)ccc32)O1.O[C@H]1[C@@H](O)COC[C@@H]1n1c2ccccc2c2cc(F)ccc21.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3cc(F)ccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide?
The InChIKey is OGQRQEYEOMKDHB-NWMYZMSASA-N. The full InChI is InChI=1S/C17H15FN4O2.C17H14FNO4S.C17H16FNO3.2CH4.Cl2OS.N3.Na/c18-10-5-6-15-12(7-10)11-3-1-2-4-14(11)22(15)16-9-24-8-13(17(16)23)20-21-19;18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-21-9-16-17(15)23-24(20)22-16;18-10-5-6-14-12(7-10)11-3-1-2-4-13(11)19(14)15-8-22-9-16(20)17(15)21;;;1-4(2)3;1-3-2;/h1-7,13,16-17,23H,8-9H2;1-7,15-17H,8-9H2;1-7,15-17,20-21H,8-9H2;2*1H4;;;/q;;;;;;-1;+1/t13-,16+,17+;15-,16-,17+,24?;15-,16-,17+;;;;;/m100...../s1.
What are the key properties of sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide?
sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide has a molecular weight of 1191.08 g/mol, XLogP of 8.82, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide is sourced from PubChem (CID 161167426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).