CID 159625635

C104H124BF2O6S3+2 — CID 159625635

IUPAC—
SMILESC.C1C2CC3CC1CC(C2)C3.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.O.O=CC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)C(F)(F)CO.[B].c1ccccc1.c1ccccc1
InChIInChI=1S/2C19H17S.C11H16O.C10H16.2C8H10.2C7H8.2C6H6.C2H4F2O4S.CH4.B.H2O/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-7-2-9-4-8(1)5-10(3-7)6-9;2*1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;3-2(4,1-5)9(6,7)8;;;/h2*2-15H,1H3;7-10H,1-6H2;7-10H,1-6H2;2*3-6H,1-2H3;2*2-6H,1H3;2*1-6H;5H,1H2,(H,6,7,8);1H4;;1H2/q2*+1;;;;;;;;;;;;
InChIKeyVHMRYXBBRYBBIQ-UHFFFAOYSA-N
MW1615.14 g/mol
LogP26.28
Rot. Bonds9

About CID 159625635

CID 159625635 (PubChem CID 159625635) has the molecular formula C104H124BF2O6S3+2 and a molecular weight of 1615.14 g/mol.

Molecular Properties

Compound NameCID 159625635
PubChem CID159625635
Molecular FormulaC104H124BF2O6S3+2
Molecular Weight1615.14 g/mol
Exact Mass1613.86
IUPAC Name—
SMILESC.C1C2CC3CC1CC(C2)C3.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.O.O=CC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)C(F)(F)CO.[B].c1ccccc1.c1ccccc1
InChIInChI=1S/2C19H17S.C11H16O.C10H16.2C8H10.2C7H8.2C6H6.C2H4F2O4S.CH4.B.H2O/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-7-2-9-4-8(1)5-10(3-7)6-9;2*1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;3-2(4,1-5)9(6,7)8;;;/h2*2-15H,1H3;7-10H,1-6H2;7-10H,1-6H2;2*3-6H,1-2H3;2*2-6H,1H3;2*1-6H;5H,1H2,(H,6,7,8);1H4;;1H2/q2*+1;;;;;;;;;;;;
InChIKeyVHMRYXBBRYBBIQ-UHFFFAOYSA-N
XLogP26.28
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001615.14
LogP ≤ 526.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium
CID 88851039
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
1,1-difluoro-2-hydroxyethanesulfonic acid;phenylsulfanylbenzene
CID 171931419
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate
CID 159315142
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
CID 161293370
bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis((4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate);triphenylsulfanium;tris(4-methylphenyl)sulfanium
CID 161317939
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
CID 157244751
toluene;2,2,2-trifluoroethanol
CID 67743203

Frequently Asked Questions

What is the IUPAC name of CID 159625635?
The IUPAC name of CID 159625635 (CID 159625635) is not available.
What is the SMILES notation for CID 159625635?
The canonical SMILES for CID 159625635 is C.C1C2CC3CC1CC(C2)C3.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.O.O=CC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)C(F)(F)CO.[B].c1ccccc1.c1ccccc1.
What is the InChIKey of CID 159625635?
The InChIKey is VHMRYXBBRYBBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17S.C11H16O.C10H16.2C8H10.2C7H8.2C6H6.C2H4F2O4S.CH4.B.H2O/c2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;1-7-2-9-4-8(1)5-10(3-7)6-9;2*1-7-3-5-8(2)6-4-7;2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;3-2(4,1-5)9(6,7)8;;;/h2*2-15H,1H3;7-10H,1-6H2;7-10H,1-6H2;2*3-6H,1-2H3;2*2-6H,1H3;2*1-6H;5H,1H2,(H,6,7,8);1H4;;1H2/q2*+1;;;;;;;;;;;;.
What are the key properties of CID 159625635?
CID 159625635 has a molecular weight of 1615.14 g/mol, XLogP of 26.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159625635 is sourced from PubChem (CID 159625635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).