CID 158418495

C122H125B21F2N3O56S11-11 — CID 158418495

IUPAC—
SMILES[B]Cc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1N(C)C.[B]Cc1cc(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1cc(C[B])c(N)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1O.[B]Cc1ccc(F)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(N)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cccc(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1cccc(F)c1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C13H14B4O5S.2C12H13B3O5S.C12H16BNO5S.C11H13B2NO5S.2C11H12B2O5S.2C10H10BFO5S.C10H12BNO5S.C10H11BO6S/c14-4-8-3-9(5-15)11(7-17)12(10(8)6-16)13(18)22-1-2-23(19,20)21;13-5-8-3-9(6-14)11(7-15)10(4-8)12(16)20-1-2-21(17,18)19;13-5-8-3-9(6-14)11(10(4-8)7-15)12(16)20-1-2-21(17,18)19;1-14(2)11-4-3-9(7-10(11)8-13)12(15)19-5-6-20(16,17)18;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18;12-6-8-1-2-10(9(5-8)7-13)11(14)18-3-4-19(15,16)17;12-6-8-2-1-3-9(10(8)7-13)11(14)18-4-5-19(15,16)17;11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16;11-6-7-2-1-3-8(12)9(7)10(13)17-4-5-18(14,15)16;11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16;11-6-8-2-1-7(5-9(8)12)10(13)17-3-4-18(14,15)16/h3H,1-2,4-7H2,(H,19,20,21);2*3-4H,1-2,5-7H2,(H,17,18,19);3-4,7H,5-6,8H2,1-2H3,(H,16,17,18);3-4H,1-2,5-6,14H2,(H,16,17,18);1-2,5H,3-4,6-7H2,(H,15,16,17);1-3H,4-7H2,(H,15,16,17);1-2,5H,3-4,6H2,(H,14,15,16);1-3H,4-6H2,(H,14,15,16);1-2,5H,3-4,6,12H2,(H,14,15,16);1-2,5,12H,3-4,6H2,(H,14,15,16)/p-11
InChIKeyAQFVPGPANNRMFS-UHFFFAOYSA-C
MW3147.09 g/mol
LogP-3.47
Rot. Bonds66

About CID 158418495

CID 158418495 (PubChem CID 158418495) has the molecular formula C122H125B21F2N3O56S11-11 and a molecular weight of 3147.09 g/mol.

Molecular Properties

Compound NameCID 158418495
PubChem CID158418495
Molecular FormulaC122H125B21F2N3O56S11-11
Molecular Weight3147.09 g/mol
Exact Mass3148.59
IUPAC Name—
SMILES[B]Cc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1N(C)C.[B]Cc1cc(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1cc(C[B])c(N)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1O.[B]Cc1ccc(F)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(N)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cccc(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1cccc(F)c1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C13H14B4O5S.2C12H13B3O5S.C12H16BNO5S.C11H13B2NO5S.2C11H12B2O5S.2C10H10BFO5S.C10H12BNO5S.C10H11BO6S/c14-4-8-3-9(5-15)11(7-17)12(10(8)6-16)13(18)22-1-2-23(19,20)21;13-5-8-3-9(6-14)11(7-15)10(4-8)12(16)20-1-2-21(17,18)19;13-5-8-3-9(6-14)11(10(4-8)7-15)12(16)20-1-2-21(17,18)19;1-14(2)11-4-3-9(7-10(11)8-13)12(15)19-5-6-20(16,17)18;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18;12-6-8-1-2-10(9(5-8)7-13)11(14)18-3-4-19(15,16)17;12-6-8-2-1-3-9(10(8)7-13)11(14)18-4-5-19(15,16)17;11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16;11-6-7-2-1-3-8(12)9(7)10(13)17-4-5-18(14,15)16;11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16;11-6-8-2-1-7(5-9(8)12)10(13)17-3-4-18(14,15)16/h3H,1-2,4-7H2,(H,19,20,21);2*3-4H,1-2,5-7H2,(H,17,18,19);3-4,7H,5-6,8H2,1-2H3,(H,16,17,18);3-4H,1-2,5-6,14H2,(H,16,17,18);1-2,5H,3-4,6-7H2,(H,15,16,17);1-3H,4-7H2,(H,15,16,17);1-2,5H,3-4,6H2,(H,14,15,16);1-3H,4-6H2,(H,14,15,16);1-2,5H,3-4,6,12H2,(H,14,15,16);1-2,5,12H,3-4,6H2,(H,14,15,16)/p-11
InChIKeyAQFVPGPANNRMFS-UHFFFAOYSA-C
XLogP-3.47
TPSA994.01 Ų
H-Bond Donors3
H-Bond Acceptors59
Rotatable Bonds66
Heavy Atoms215
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003147.09
LogP ≤ 5-3.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 158816138
CID 158816138
CID 159881912
CID 159881912
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonate;2-(4-amino-3-fluorobenzoyl)oxyethanesulfonate;2-(4-amino-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(2,4-difluorobenzoyl)oxyethanesulfonate;2-(3,5-difluorobenzoyl)oxyethanesulfonate;2-(2-fluorobenzoyl)oxyethanesulfonate;2-(3-fluorobenzoyl)oxyethanesulfonate;2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonate
CID 157087971
CID 157320836
CID 157320836
2-(2-amino-4-fluorobenzoyl)oxyethanesulfonate;2-(2-amino-5-fluorobenzoyl)oxyethanesulfonate;2-(2-amino-6-fluorobenzoyl)oxyethanesulfonate;2-(3-chloro-2,4,5-trifluorobenzoyl)oxyethanesulfonate;2-(2,6-difluorobenzoyl)oxyethanesulfonate;2-(3,4-difluorobenzoyl)oxyethanesulfonate;2-(2-fluoro-4-isocyanobenzoyl)oxyethanesulfonate;2-(3-fluoro-4-isocyanobenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrafluorobenzoyl)oxyethanesulfonate
CID 158270954
2-[4-fluoro-3-[2-methyl-1-(2-methylpropoxy)propoxy]benzoyl]oxyethanesulfonate
CID 177111700
2-(4-amino-3-methylbenzoyl)oxyethanesulfonate;2-(2,5-dimethylbenzoyl)oxyethanesulfonate;2-(3,4-dimethylbenzoyl)oxyethanesulfonate;2-(3,5-dimethylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-4-methylbenzoyl)oxyethanesulfonate;2-(2-hydroxy-5-methylbenzoyl)oxyethanesulfonate;2-(2-methylbenzoyl)oxyethanesulfonate;2-(3-methylbenzoyl)oxyethanesulfonate;2-(4-methylbenzoyl)oxyethanesulfonate
CID 159840945
2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethanesulfonate;2-(4-bromo-2,6-difluorobenzoyl)oxyethanesulfonate;2-(2-bromo-3-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-4-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-5-fluorobenzoyl)oxyethanesulfonate;2-(2-bromo-6-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-2-fluorobenzoyl)oxyethanesulfonate;2-(3-bromo-4-fluorobenzoyl)oxyethanesulfonate
CID 159022676
2-[4-fluoro-3-(2-methyl-4-phenylbut-3-yn-2-yl)oxybenzoyl]oxyethanesulfonate
CID 177112268
2-propan-2-ylsulfonylethyl 4-amino-3-fluorobenzoate
CID 106728821
3-methylsulfonylpropyl 3-amino-4-fluorobenzoate
CID 63191963
CID 167595172
CID 167595172

Frequently Asked Questions

What is the IUPAC name of CID 158418495?
The IUPAC name of CID 158418495 (CID 158418495) is not available.
What is the SMILES notation for CID 158418495?
The canonical SMILES for CID 158418495 is [B]Cc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1N(C)C.[B]Cc1cc(C[B])c(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1cc(C[B])c(N)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])c(C[B])c1.[B]Cc1ccc(C(=O)OCCS(=O)(=O)[O-])cc1O.[B]Cc1ccc(F)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(N)c(C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cccc(C(=O)OCCS(=O)(=O)[O-])c1C[B].[B]Cc1cccc(F)c1C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of CID 158418495?
The InChIKey is AQFVPGPANNRMFS-UHFFFAOYSA-C. The full InChI is InChI=1S/C13H14B4O5S.2C12H13B3O5S.C12H16BNO5S.C11H13B2NO5S.2C11H12B2O5S.2C10H10BFO5S.C10H12BNO5S.C10H11BO6S/c14-4-8-3-9(5-15)11(7-17)12(10(8)6-16)13(18)22-1-2-23(19,20)21;13-5-8-3-9(6-14)11(7-15)10(4-8)12(16)20-1-2-21(17,18)19;13-5-8-3-9(6-14)11(10(4-8)7-15)12(16)20-1-2-21(17,18)19;1-14(2)11-4-3-9(7-10(11)8-13)12(15)19-5-6-20(16,17)18;12-5-7-3-8(6-13)10(14)9(4-7)11(15)19-1-2-20(16,17)18;12-6-8-1-2-10(9(5-8)7-13)11(14)18-3-4-19(15,16)17;12-6-8-2-1-3-9(10(8)7-13)11(14)18-4-5-19(15,16)17;11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16;11-6-7-2-1-3-8(12)9(7)10(13)17-4-5-18(14,15)16;11-6-7-1-2-9(12)8(5-7)10(13)17-3-4-18(14,15)16;11-6-8-2-1-7(5-9(8)12)10(13)17-3-4-18(14,15)16/h3H,1-2,4-7H2,(H,19,20,21);2*3-4H,1-2,5-7H2,(H,17,18,19);3-4,7H,5-6,8H2,1-2H3,(H,16,17,18);3-4H,1-2,5-6,14H2,(H,16,17,18);1-2,5H,3-4,6-7H2,(H,15,16,17);1-3H,4-7H2,(H,15,16,17);1-2,5H,3-4,6H2,(H,14,15,16);1-3H,4-6H2,(H,14,15,16);1-2,5H,3-4,6,12H2,(H,14,15,16);1-2,5,12H,3-4,6H2,(H,14,15,16)/p-11.
What are the key properties of CID 158418495?
CID 158418495 has a molecular weight of 3147.09 g/mol, XLogP of -3.47, 66 rotatable bonds, 3 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158418495 is sourced from PubChem (CID 158418495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).