acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride

C37H44B2ClNO11S2 — CID 161373513

IUPACacetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride
SMILESCC(=O)Cc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C.CC(=O)O.Cc1cc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(C)cc1N.Cl
InChIInChI=1S/C19H21BO5S.C16H18BNO4S.C2H4O2.ClH/c1-12-7-19(13(2)6-17(12)8-14(3)21)26(23,24)11-15-4-5-16-10-25-20(22)18(16)9-15;1-10-6-16(11(2)5-15(10)18)23(20,21)9-12-3-4-13-8-22-17(19)14(13)7-12;1-2(3)4;/h4-7,9,22H,8,10-11H2,1-3H3;3-7,19H,8-9,18H2,1-2H3;1H3,(H,3,4);1H
InChIKeyHBIQGPKTHUMADB-UHFFFAOYSA-N
MW799.97 g/mol
LogP3.22
Rot. Bonds8

About acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride

acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride (PubChem CID 161373513) has the molecular formula C37H44B2ClNO11S2 and a molecular weight of 799.97 g/mol. Its IUPAC name is acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride.

Molecular Properties

Compound Nameacetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride
PubChem CID161373513
Molecular FormulaC37H44B2ClNO11S2
Molecular Weight799.97 g/mol
Exact Mass799.22
IUPAC Nameacetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride
SMILESCC(=O)Cc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C.CC(=O)O.Cc1cc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(C)cc1N.Cl
InChIInChI=1S/C19H21BO5S.C16H18BNO4S.C2H4O2.ClH/c1-12-7-19(13(2)6-17(12)8-14(3)21)26(23,24)11-15-4-5-16-10-25-20(22)18(16)9-15;1-10-6-16(11(2)5-15(10)18)23(20,21)9-12-3-4-13-8-22-17(19)14(13)7-12;1-2(3)4;/h4-7,9,22H,8,10-11H2,1-3H3;3-7,19H,8-9,18H2,1-2H3;1H3,(H,3,4);1H
InChIKeyHBIQGPKTHUMADB-UHFFFAOYSA-N
XLogP3.22
TPSA207.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride?
The IUPAC name of acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride (CID 161373513) is acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride.
What is the SMILES notation for acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride?
The canonical SMILES for acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride is CC(=O)Cc1cc(C)c(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)cc1C.CC(=O)O.Cc1cc(S(=O)(=O)Cc2ccc3c(c2)B(O)OC3)c(C)cc1N.Cl.
What is the InChIKey of acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride?
The InChIKey is HBIQGPKTHUMADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO5S.C16H18BNO4S.C2H4O2.ClH/c1-12-7-19(13(2)6-17(12)8-14(3)21)26(23,24)11-15-4-5-16-10-25-20(22)18(16)9-15;1-10-6-16(11(2)5-15(10)18)23(20,21)9-12-3-4-13-8-22-17(19)14(13)7-12;1-2(3)4;/h4-7,9,22H,8,10-11H2,1-3H3;3-7,19H,8-9,18H2,1-2H3;1H3,(H,3,4);1H.
What are the key properties of acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride?
acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride has a molecular weight of 799.97 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylaniline;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]-2,5-dimethylphenyl]propan-2-one;hydrochloride is sourced from PubChem (CID 161373513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).