1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene

C35H54N2O6S2 — CID 23437442

IUPAC1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene
SMILESCCCCCCCOc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2cc(C(C)C)c(OCCCCCCC)cc2C)cc1C(C)C
InChIInChI=1S/C35H54N2O6S2/c1-9-11-13-15-17-19-42-31-21-27(7)33(23-29(31)25(3)4)44(38,39)35(37-36)45(40,41)34-24-30(26(5)6)32(22-28(34)8)43-20-18-16-14-12-10-2/h21-26H,9-20H2,1-8H3
InChIKeyJFAPDQLJAIKCEG-UHFFFAOYSA-N
MW662.96 g/mol
LogP9.08
Rot. Bonds18

About 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene

1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene (PubChem CID 23437442) has the molecular formula C35H54N2O6S2 and a molecular weight of 662.96 g/mol. Its IUPAC name is 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene
PubChem CID23437442
Molecular FormulaC35H54N2O6S2
Molecular Weight662.96 g/mol
Exact Mass662.34
IUPAC Name1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene
SMILESCCCCCCCOc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2cc(C(C)C)c(OCCCCCCC)cc2C)cc1C(C)C
InChIInChI=1S/C35H54N2O6S2/c1-9-11-13-15-17-19-42-31-21-27(7)33(23-29(31)25(3)4)44(38,39)35(37-36)45(40,41)34-24-30(26(5)6)32(22-28(34)8)43-20-18-16-14-12-10-2/h21-26H,9-20H2,1-8H3
InChIKeyJFAPDQLJAIKCEG-UHFFFAOYSA-N
XLogP9.08
TPSA123.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.96
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene
CID 23437525
4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
CID 23437445
(3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate
CID 139977478
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
CID 23437471
1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
CID 23437450
2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
CID 64553762
4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004742
4-(3-amino-3-oxopropoxy)-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82910616
4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline
CID 82552696

Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene?
The IUPAC name of 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene (CID 23437442) is 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene.
What is the SMILES notation for 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene?
The canonical SMILES for 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene is CCCCCCCOc1cc(C)c(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2cc(C(C)C)c(OCCCCCCC)cc2C)cc1C(C)C.
What is the InChIKey of 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene?
The InChIKey is JFAPDQLJAIKCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O6S2/c1-9-11-13-15-17-19-42-31-21-27(7)33(23-29(31)25(3)4)44(38,39)35(37-36)45(40,41)34-24-30(26(5)6)32(22-28(34)8)43-20-18-16-14-12-10-2/h21-26H,9-20H2,1-8H3.
What are the key properties of 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene?
1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene has a molecular weight of 662.96 g/mol, XLogP of 9.08, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene is sourced from PubChem (CID 23437442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).