2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid

C27H34B2F5NO9S2 — CID 155660139

IUPAC2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid
SMILESCC1(C)OB(c2cc(C(=O)NCC(=O)O)cc(S(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cc(S(F)(F)(F)(F)F)c3)c2)OC1(C)C
InChIInChI=1S/C27H34B2F5NO9S2/c1-24(2)25(3,4)42-28(41-24)17-9-16(23(38)35-15-22(36)37)10-19(11-17)45(39,40)20-12-18(13-21(14-20)46(30,31,32,33)34)29-43-26(5,6)27(7,8)44-29/h9-14H,15H2,1-8H3,(H,35,38)(H,36,37)
InChIKeyIVYFPXWKPGUUBC-UHFFFAOYSA-N
MW697.32 g/mol
LogP4.59
Rot. Bonds8

About 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid

2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid (PubChem CID 155660139) has the molecular formula C27H34B2F5NO9S2 and a molecular weight of 697.32 g/mol. Its IUPAC name is 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid
PubChem CID155660139
Molecular FormulaC27H34B2F5NO9S2
Molecular Weight697.32 g/mol
Exact Mass697.18
IUPAC Name2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid
SMILESCC1(C)OB(c2cc(C(=O)NCC(=O)O)cc(S(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cc(S(F)(F)(F)(F)F)c3)c2)OC1(C)C
InChIInChI=1S/C27H34B2F5NO9S2/c1-24(2)25(3,4)42-28(41-24)17-9-16(23(38)35-15-22(36)37)10-19(11-17)45(39,40)20-12-18(13-21(14-20)46(30,31,32,33)34)29-43-26(5,6)27(7,8)44-29/h9-14H,15H2,1-8H3,(H,35,38)(H,36,37)
InChIKeyIVYFPXWKPGUUBC-UHFFFAOYSA-N
XLogP4.59
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.32
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid with MolForge

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Related Compounds

N-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzamide
CID 155923592
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 138985960
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 123739849
N-prop-2-enyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 91809671
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021
N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 46738029

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid (CID 155660139) is 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid is CC1(C)OB(c2cc(C(=O)NCC(=O)O)cc(S(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cc(S(F)(F)(F)(F)F)c3)c2)OC1(C)C.
What is the InChIKey of 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid?
The InChIKey is IVYFPXWKPGUUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34B2F5NO9S2/c1-24(2)25(3,4)42-28(41-24)17-9-16(23(38)35-15-22(36)37)10-19(11-17)45(39,40)20-12-18(13-21(14-20)46(30,31,32,33)34)29-43-26(5,6)27(7,8)44-29/h9-14H,15H2,1-8H3,(H,35,38)(H,36,37).
What are the key properties of 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid?
2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid has a molecular weight of 697.32 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(pentafluoro-λ6-sulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 155660139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).