bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride

C26H27ClO6S2 — CID 160552688

IUPACbis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride
SMILESCc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.Cl.[H][H]
InChIInChI=1S/2C13H12O3S.ClH.H2/c2*1-10-2-6-12(7-3-10)17(15,16)13-8-4-11(14)5-9-13;;/h2*2-9,14H,1H3;2*1H
InChIKeyYNOWMGISNVDNGP-UHFFFAOYSA-N
MW535.08 g/mol
LogP5.73
Rot. Bonds4

About bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride

bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride (PubChem CID 160552688) has the molecular formula C26H27ClO6S2 and a molecular weight of 535.08 g/mol. Its IUPAC name is bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride.

Molecular Properties

Compound Namebis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride
PubChem CID160552688
Molecular FormulaC26H27ClO6S2
Molecular Weight535.08 g/mol
Exact Mass534.09
IUPAC Namebis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride
SMILESCc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.Cl.[H][H]
InChIInChI=1S/2C13H12O3S.ClH.H2/c2*1-10-2-6-12(7-3-10)17(15,16)13-8-4-11(14)5-9-13;;/h2*2-9,14H,1H3;2*1H
InChIKeyYNOWMGISNVDNGP-UHFFFAOYSA-N
XLogP5.73
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.08
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
CID 70636806
CID 70636806
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol
CID 145421044
bis(4-methylphenol);tetrahydrochloride
CID 175346853
acetic acid;4-(4-hydroxyphenyl)sulfonylphenol
CID 71431961
4-(3-methylphenyl)sulfonylphenol
CID 19739466

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride?
The IUPAC name of bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride (CID 160552688) is bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride.
What is the SMILES notation for bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride?
The canonical SMILES for bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride is Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.Cl.[H][H].
What is the InChIKey of bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride?
The InChIKey is YNOWMGISNVDNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12O3S.ClH.H2/c2*1-10-2-6-12(7-3-10)17(15,16)13-8-4-11(14)5-9-13;;/h2*2-9,14H,1H3;2*1H.
What are the key properties of bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride?
bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride has a molecular weight of 535.08 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride is sourced from PubChem (CID 160552688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).