6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate

C23H28N2O4S2 — CID 19020043

IUPAC6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCSc1ccc(/N=N/c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H28N2O4S2/c1-18(2)23(26)29-16-6-4-5-7-17-30-21-12-8-19(9-13-21)24-25-20-10-14-22(15-11-20)31(3,27)28/h8-15H,1,4-7,16-17H2,2-3H3/b25-24+
InChIKeyVTNPTPVUAFSAEZ-OCOZRVBESA-N
MW460.62 g/mol
LogP6.28
Rot. Bonds12

About 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate

6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate (PubChem CID 19020043) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate
PubChem CID19020043
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC Name6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCSc1ccc(/N=N/c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H28N2O4S2/c1-18(2)23(26)29-16-6-4-5-7-17-30-21-12-8-19(9-13-21)24-25-20-10-14-22(15-11-20)31(3,27)28/h8-15H,1,4-7,16-17H2,2-3H3/b25-24+
InChIKeyVTNPTPVUAFSAEZ-OCOZRVBESA-N
XLogP6.28
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 57001290
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
8-(4-hydroxyphenyl)sulfonyloctyl 2-methylprop-2-enoate
CID 19745508
2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid
CID 63237752
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 66808695
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate (CID 19020043) is 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCSc1ccc(/N=N/c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate?
The InChIKey is VTNPTPVUAFSAEZ-OCOZRVBESA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-18(2)23(26)29-16-6-4-5-7-17-30-21-12-8-19(9-13-21)24-25-20-10-14-22(15-11-20)31(3,27)28/h8-15H,1,4-7,16-17H2,2-3H3/b25-24+.
What are the key properties of 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate?
6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate has a molecular weight of 460.62 g/mol, XLogP of 6.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate is sourced from PubChem (CID 19020043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).