1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene

C37H58N2O6S2 — CID 23437450

IUPAC1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
SMILESCCCCCCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H58N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-31-44-33-23-27-35(28-24-33)46(40,41)37(39-38)47(42,43)36-29-25-34(26-30-36)45-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-32H2,1-2H3
InChIKeyOQHBHXJJBVCUFC-UHFFFAOYSA-N
MW691.01 g/mol
LogP10.12
Rot. Bonds26

About 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene

1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene (PubChem CID 23437450) has the molecular formula C37H58N2O6S2 and a molecular weight of 691.01 g/mol. Its IUPAC name is 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene.

Molecular Properties

Compound Name1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
PubChem CID23437450
Molecular FormulaC37H58N2O6S2
Molecular Weight691.01 g/mol
Exact Mass690.37
IUPAC Name1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
SMILESCCCCCCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C37H58N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-31-44-33-23-27-35(28-24-33)46(40,41)37(39-38)47(42,43)36-29-25-34(26-30-36)45-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-32H2,1-2H3
InChIKeyOQHBHXJJBVCUFC-UHFFFAOYSA-N
XLogP10.12
TPSA123.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.01
LogP ≤ 510.12
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-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
CID 23437471
1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one
CID 74053021
1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 74053017
4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
CID 23437445
2-diazo-2-(4-hexoxyphenyl)sulfonyl-1-phenylethanone
CID 74053013
1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene
CID 23437525
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
sodium 4-undecoxybenzenesulfonate
CID 139816425
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene
CID 22062539

Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene?
The IUPAC name of 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene (CID 23437450) is 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene.
What is the SMILES notation for 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene?
The canonical SMILES for 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene is CCCCCCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene?
The InChIKey is OQHBHXJJBVCUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-31-44-33-23-27-35(28-24-33)46(40,41)37(39-38)47(42,43)36-29-25-34(26-30-36)45-32-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22,31-32H2,1-2H3.
What are the key properties of 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene?
1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene has a molecular weight of 691.01 g/mol, XLogP of 10.12, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene is sourced from PubChem (CID 23437450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).