(4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride

C20H32B2ClNO8S2 — CID 162252766

IUPAC(4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride
SMILESC=CS(C)(=O)=O.CS(=O)(=O)CCCCc1ccc(B(O)O)cc1.Cl.Nc1ccc(B(O)O)cc1
InChIInChI=1S/C11H17BO4S.C6H8BNO2.C3H6O2S.ClH/c1-17(15,16)9-3-2-4-10-5-7-11(8-6-10)12(13)14;8-6-3-1-5(2-4-6)7(9)10;1-3-6(2,4)5;/h5-8,13-14H,2-4,9H2,1H3;1-4,9-10H,8H2;3H,1H2,2H3;1H
InChIKeyDBVQVCQCLJWHHO-UHFFFAOYSA-N
MW535.69 g/mol
LogP-0.72
Rot. Bonds8

About (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride

(4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride (PubChem CID 162252766) has the molecular formula C20H32B2ClNO8S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride.

Molecular Properties

Compound Name(4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride
PubChem CID162252766
Molecular FormulaC20H32B2ClNO8S2
Molecular Weight535.69 g/mol
Exact Mass535.14
IUPAC Name(4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride
SMILESC=CS(C)(=O)=O.CS(=O)(=O)CCCCc1ccc(B(O)O)cc1.Cl.Nc1ccc(B(O)O)cc1
InChIInChI=1S/C11H17BO4S.C6H8BNO2.C3H6O2S.ClH/c1-17(15,16)9-3-2-4-10-5-7-11(8-6-10)12(13)14;8-6-3-1-5(2-4-6)7(9)10;1-3-6(2,4)5;/h5-8,13-14H,2-4,9H2,1H3;1-4,9-10H,8H2;3H,1H2,2H3;1H
InChIKeyDBVQVCQCLJWHHO-UHFFFAOYSA-N
XLogP-0.72
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
CID 70555486
(4-aminophenyl)boronic acid
CID 2734615
1-(4-aminophenyl)-5-methylsulfonylpentan-3-one
CID 116605563
[4-[4-(dimethylamino)butyl]phenyl]boronic acid
CID 71307608
buta-1,3-diene;ethane;4-octylaniline
CID 143848294
N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride
CID 120715601
[4-(3-bromopropyl)phenyl]boronic acid
CID 155897994
(4-prop-2-enylphenyl)boronic acid
CID 21186363
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride?
The IUPAC name of (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride (CID 162252766) is (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride.
What is the SMILES notation for (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride?
The canonical SMILES for (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride is C=CS(C)(=O)=O.CS(=O)(=O)CCCCc1ccc(B(O)O)cc1.Cl.Nc1ccc(B(O)O)cc1.
What is the InChIKey of (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride?
The InChIKey is DBVQVCQCLJWHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO4S.C6H8BNO2.C3H6O2S.ClH/c1-17(15,16)9-3-2-4-10-5-7-11(8-6-10)12(13)14;8-6-3-1-5(2-4-6)7(9)10;1-3-6(2,4)5;/h5-8,13-14H,2-4,9H2,1H3;1-4,9-10H,8H2;3H,1H2,2H3;1H.
What are the key properties of (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride?
(4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride has a molecular weight of 535.69 g/mol, XLogP of -0.72, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)boronic acid;[4-(4-methylsulfonylbutyl)phenyl]boronic acid;1-methylsulfonylethene;hydrochloride is sourced from PubChem (CID 162252766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).