1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene

C25H34N2O6S2 — CID 23437525

IUPAC1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene
SMILESCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCC)cc2C)c(C)c1
InChIInChI=1S/C25H34N2O6S2/c1-5-7-9-15-32-21-11-13-23(19(3)17-21)34(28,29)25(27-26)35(30,31)24-14-12-22(18-20(24)4)33-16-10-8-6-2/h11-14,17-18H,5-10,15-16H2,1-4H3
InChIKeyPLLUCZBMZMRKDV-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.27
Rot. Bonds12

About 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene

1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene (PubChem CID 23437525) has the molecular formula C25H34N2O6S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene.

Molecular Properties

Compound Name1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene
PubChem CID23437525
Molecular FormulaC25H34N2O6S2
Molecular Weight522.69 g/mol
Exact Mass522.19
IUPAC Name1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene
SMILESCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCC)cc2C)c(C)c1
InChIInChI=1S/C25H34N2O6S2/c1-5-7-9-15-32-21-11-13-23(19(3)17-21)34(28,29)25(27-26)35(30,31)24-14-12-22(18-20(24)4)33-16-10-8-6-2/h11-14,17-18H,5-10,15-16H2,1-4H3
InChIKeyPLLUCZBMZMRKDV-UHFFFAOYSA-N
XLogP5.27
TPSA123.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.27
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

2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
CID 23437450
1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
CID 23437471
1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene
CID 23437442
4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
CID 23437445
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677
1-diazo-1-(4-hexoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 74053017
1-diazo-1-(4-hexoxyphenyl)sulfonylpropan-2-one
CID 74053021
4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
CID 4082127
2,4-dibutoxybenzenesulfonic acid
CID 23120668
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
2-methyl-4-nonoxyaniline
CID 43128997

Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene?
The IUPAC name of 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene (CID 23437525) is 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene.
What is the SMILES notation for 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene?
The canonical SMILES for 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene is CCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCC)cc2C)c(C)c1.
What is the InChIKey of 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene?
The InChIKey is PLLUCZBMZMRKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S2/c1-5-7-9-15-32-21-11-13-23(19(3)17-21)34(28,29)25(27-26)35(30,31)24-14-12-22(18-20(24)4)33-16-10-8-6-2/h11-14,17-18H,5-10,15-16H2,1-4H3.
What are the key properties of 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene?
1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene has a molecular weight of 522.69 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene is sourced from PubChem (CID 23437525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).