1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene

C31H46N2O6S2 — CID 23437471

IUPAC1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
SMILESCCCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCCC)cc2)cc1
InChIInChI=1S/C31H46N2O6S2/c1-3-5-7-9-11-13-15-25-38-27-17-21-29(22-18-27)40(34,35)31(33-32)41(36,37)30-23-19-28(20-24-30)39-26-16-14-12-10-8-6-4-2/h17-24H,3-16,25-26H2,1-2H3
InChIKeyQVEMYIDOXAXRBH-UHFFFAOYSA-N
MW606.85 g/mol
LogP7.78
Rot. Bonds20

About 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene

1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene (PubChem CID 23437471) has the molecular formula C31H46N2O6S2 and a molecular weight of 606.85 g/mol. Its IUPAC name is 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene.

Molecular Properties

Compound Name1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
PubChem CID23437471
Molecular FormulaC31H46N2O6S2
Molecular Weight606.85 g/mol
Exact Mass606.28
IUPAC Name1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
SMILESCCCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCCC)cc2)cc1
InChIInChI=1S/C31H46N2O6S2/c1-3-5-7-9-11-13-15-25-38-27-17-21-29(22-18-27)40(34,35)31(33-32)41(36,37)30-23-19-28(20-24-30)39-26-16-14-12-10-8-6-4-2/h17-24H,3-16,25-26H2,1-2H3
InChIKeyQVEMYIDOXAXRBH-UHFFFAOYSA-N
XLogP7.78
TPSA123.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 57.78
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-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
CID 23437450
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-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene?
The IUPAC name of 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene (CID 23437471) is 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene.
What is the SMILES notation for 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene?
The canonical SMILES for 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene is CCCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene?
The InChIKey is QVEMYIDOXAXRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O6S2/c1-3-5-7-9-11-13-15-25-38-27-17-21-29(22-18-27)40(34,35)31(33-32)41(36,37)30-23-19-28(20-24-30)39-26-16-14-12-10-8-6-4-2/h17-24H,3-16,25-26H2,1-2H3.
What are the key properties of 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene?
1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene has a molecular weight of 606.85 g/mol, XLogP of 7.78, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene is sourced from PubChem (CID 23437471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).