tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene

C32H48O13S4 — CID 90698059

IUPACtris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene
SMILESCCCCS(=O)(=O)O.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C20H18O4S.3C4H10O3S/c1-15-3-11-19(12-4-15)25(21,22)20-13-9-18(10-14-20)24-17-7-5-16(23-2)6-8-17;3*1-2-3-4-8(5,6)7/h3-14H,1-2H3;3*2-4H2,1H3,(H,5,6,7)
InChIKeyOQZFNDLRAIMYLE-UHFFFAOYSA-N
MW768.99 g/mol
LogP6.65
Rot. Bonds14

About tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene

tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene (PubChem CID 90698059) has the molecular formula C32H48O13S4 and a molecular weight of 768.99 g/mol. Its IUPAC name is tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Nametris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene
PubChem CID90698059
Molecular FormulaC32H48O13S4
Molecular Weight768.99 g/mol
Exact Mass768.20
IUPAC Nametris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene
SMILESCCCCS(=O)(=O)O.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C20H18O4S.3C4H10O3S/c1-15-3-11-19(12-4-15)25(21,22)20-13-9-18(10-14-20)24-17-7-5-16(23-2)6-8-17;3*1-2-3-4-8(5,6)7/h3-14H,1-2H3;3*2-4H2,1H3,(H,5,6,7)
InChIKeyOQZFNDLRAIMYLE-UHFFFAOYSA-N
XLogP6.65
TPSA215.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 58922237
(4-methoxyphenyl)-methylidene-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-oxo-λ6-sulfane
CID 144623140
methane;(4-methoxyphenyl)-[4-[4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 158386914
methane;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 161249508
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
1-butylsulfonyl-4-methoxybenzene
CID 12696371
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyl-4-methylbenzene
CID 158493330
1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-4-methylbenzene;1-[2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158201079
[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenyl]methanol
CID 90128560
N-[4-[4-(N-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 23397817

Frequently Asked Questions

What is the IUPAC name of tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene?
The IUPAC name of tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene (CID 90698059) is tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene?
The canonical SMILES for tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene is CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene?
The InChIKey is OQZFNDLRAIMYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S.3C4H10O3S/c1-15-3-11-19(12-4-15)25(21,22)20-13-9-18(10-14-20)24-17-7-5-16(23-2)6-8-17;3*1-2-3-4-8(5,6)7/h3-14H,1-2H3;3*2-4H2,1H3,(H,5,6,7).
What are the key properties of tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene?
tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene has a molecular weight of 768.99 g/mol, XLogP of 6.65, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butane-1-sulfonic acid);1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 90698059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).