propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine

C35H45NO7S2 — CID 159270588

IUPACpropan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine
SMILESCCCO.Cc1cc(C)c(S(=O)(=O)c2ccc(O)cc2)c(C)c1.Cc1cc(C)c(S(=O)(=O)c2ccc(OCCN)cc2)c(C)c1
InChIInChI=1S/C17H21NO3S.C15H16O3S.C3H8O/c1-12-10-13(2)17(14(3)11-12)22(19,20)16-6-4-15(5-7-16)21-9-8-18;1-10-8-11(2)15(12(3)9-10)19(17,18)14-6-4-13(16)5-7-14;1-2-3-4/h4-7,10-11H,8-9,18H2,1-3H3;4-9,16H,1-3H3;4H,2-3H2,1H3
InChIKeyKXQXUYOVLPTGLQ-UHFFFAOYSA-N
MW655.88 g/mol
LogP6.32
Rot. Bonds8

About propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine

propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine (PubChem CID 159270588) has the molecular formula C35H45NO7S2 and a molecular weight of 655.88 g/mol. Its IUPAC name is propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine.

Molecular Properties

Compound Namepropan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine
PubChem CID159270588
Molecular FormulaC35H45NO7S2
Molecular Weight655.88 g/mol
Exact Mass655.26
IUPAC Namepropan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine
SMILESCCCO.Cc1cc(C)c(S(=O)(=O)c2ccc(O)cc2)c(C)c1.Cc1cc(C)c(S(=O)(=O)c2ccc(OCCN)cc2)c(C)c1
InChIInChI=1S/C17H21NO3S.C15H16O3S.C3H8O/c1-12-10-13(2)17(14(3)11-12)22(19,20)16-6-4-15(5-7-16)21-9-8-18;1-10-8-11(2)15(12(3)9-10)19(17,18)14-6-4-13(16)5-7-14;1-2-3-4/h4-7,10-11H,8-9,18H2,1-3H3;4-9,16H,1-3H3;4H,2-3H2,1H3
InChIKeyKXQXUYOVLPTGLQ-UHFFFAOYSA-N
XLogP6.32
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.88
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
[4-(2-aminoethoxy)phenyl]-[4-[4-[4-(2-aminoethoxy)phenyl]sulfonylphenoxy]phenyl]methanone
CID 58399710
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
4-[4-[[6-methyl-2-(2,4,6-trimethylanilino)-3-pyridinyl]sulfonyl]phenoxy]butan-1-ol
CID 11385498
propyl 2-[4-[4-(2-oxo-2-propoxyethoxy)phenyl]sulfonylphenoxy]acetate
CID 4149665
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
2,4-bis[(2,4,6-trimethylphenyl)sulfonyl]phenol
CID 19349207
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
4-[[4-(2-aminoethoxy)-2,6-dimethylphenyl]methyl]phenol
CID 162653832

Frequently Asked Questions

What is the IUPAC name of propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine?
The IUPAC name of propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine (CID 159270588) is propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine.
What is the SMILES notation for propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine?
The canonical SMILES for propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine is CCCO.Cc1cc(C)c(S(=O)(=O)c2ccc(O)cc2)c(C)c1.Cc1cc(C)c(S(=O)(=O)c2ccc(OCCN)cc2)c(C)c1.
What is the InChIKey of propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine?
The InChIKey is KXQXUYOVLPTGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S.C15H16O3S.C3H8O/c1-12-10-13(2)17(14(3)11-12)22(19,20)16-6-4-15(5-7-16)21-9-8-18;1-10-8-11(2)15(12(3)9-10)19(17,18)14-6-4-13(16)5-7-14;1-2-3-4/h4-7,10-11H,8-9,18H2,1-3H3;4-9,16H,1-3H3;4H,2-3H2,1H3.
What are the key properties of propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine?
propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine has a molecular weight of 655.88 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-ol;4-(2,4,6-trimethylphenyl)sulfonylphenol;2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine is sourced from PubChem (CID 159270588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).