CID 163494628

C17H21B3F2O6S — CID 163494628

IUPAC—
SMILES[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1O
InChIInChI=1S/C17H21B3F2O6S/c1-2-9(17(24)28-14(16(21)22)8-29(25,26)27)4-12-10(5-18)3-11(6-19)15(23)13(12)7-20/h3,9,14,16,23H,2,4-8H2,1H3,(H,25,26,27)
InChIKeySPCRKYLVKNCHFO-UHFFFAOYSA-N
MW423.85 g/mol
LogP1.03
Rot. Bonds11

About CID 163494628

CID 163494628 (PubChem CID 163494628) has the molecular formula C17H21B3F2O6S and a molecular weight of 423.85 g/mol.

Molecular Properties

Compound NameCID 163494628
PubChem CID163494628
Molecular FormulaC17H21B3F2O6S
Molecular Weight423.85 g/mol
Exact Mass424.13
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1O
InChIInChI=1S/C17H21B3F2O6S/c1-2-9(17(24)28-14(16(21)22)8-29(25,26)27)4-12-10(5-18)3-11(6-19)15(23)13(12)7-20/h3,9,14,16,23H,2,4-8H2,1H3,(H,25,26,27)
InChIKeySPCRKYLVKNCHFO-UHFFFAOYSA-N
XLogP1.03
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 165107425
CID 165107425
CID 167585895
CID 167585895
2-[2-[(2,4,6-tribromo-3-hydroxyphenyl)methyl]butanoyloxy]ethanesulfonic acid
CID 156666338
CID 167585890
CID 167585890
2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
CID 87128526
CID 157118011
CID 157118011
2,3,5,6-tetrafluoro-4-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]benzenesulfonic acid
CID 153471623
diphosphanyl (2S)-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]butanoate
CID 158404827
methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate
CID 116931289
ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
CID 129390937
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155

Frequently Asked Questions

What is the IUPAC name of CID 163494628?
The IUPAC name of CID 163494628 (CID 163494628) is not available.
What is the SMILES notation for CID 163494628?
The canonical SMILES for CID 163494628 is [B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)O)C(F)F)c(C[B])c1O.
What is the InChIKey of CID 163494628?
The InChIKey is SPCRKYLVKNCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21B3F2O6S/c1-2-9(17(24)28-14(16(21)22)8-29(25,26)27)4-12-10(5-18)3-11(6-19)15(23)13(12)7-20/h3,9,14,16,23H,2,4-8H2,1H3,(H,25,26,27).
What are the key properties of CID 163494628?
CID 163494628 has a molecular weight of 423.85 g/mol, XLogP of 1.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163494628 is sourced from PubChem (CID 163494628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).