4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene

C31H46N2O6S2 — CID 23437445

IUPAC4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCC)c(C)c2)cc1C
InChIInChI=1S/C31H46N2O6S2/c1-5-7-9-11-13-15-21-38-29-19-17-27(23-25(29)3)40(34,35)31(33-32)41(36,37)28-18-20-30(26(4)24-28)39-22-16-14-12-10-8-6-2/h17-20,23-24H,5-16,21-22H2,1-4H3
InChIKeyCXDDJXJXVMDUQW-UHFFFAOYSA-N
MW606.85 g/mol
LogP7.62
Rot. Bonds18

About 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene

4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene (PubChem CID 23437445) has the molecular formula C31H46N2O6S2 and a molecular weight of 606.85 g/mol. Its IUPAC name is 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene.

Molecular Properties

Compound Name4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
PubChem CID23437445
Molecular FormulaC31H46N2O6S2
Molecular Weight606.85 g/mol
Exact Mass606.28
IUPAC Name4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCC)c(C)c2)cc1C
InChIInChI=1S/C31H46N2O6S2/c1-5-7-9-11-13-15-21-38-29-19-17-27(23-25(29)3)40(34,35)31(33-32)41(36,37)28-18-20-30(26(4)24-28)39-22-16-14-12-10-8-6-2/h17-20,23-24H,5-16,21-22H2,1-4H3
InChIKeyCXDDJXJXVMDUQW-UHFFFAOYSA-N
XLogP7.62
TPSA123.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 57.62
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

4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
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
1-[diazo-(2-methyl-4-pentoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-4-pentoxybenzene
CID 23437525
4-butoxy-3-methylbenzenesulfonamide
CID 43164510
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene
CID 23437501
2-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene
CID 22062539
1-diazo-1-(3,4-dibutoxyphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 90703852
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole
CID 71671436

Frequently Asked Questions

What is the IUPAC name of 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene?
The IUPAC name of 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene (CID 23437445) is 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene.
What is the SMILES notation for 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene?
The canonical SMILES for 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene is CCCCCCCCOc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(OCCCCCCCC)c(C)c2)cc1C.
What is the InChIKey of 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene?
The InChIKey is CXDDJXJXVMDUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O6S2/c1-5-7-9-11-13-15-21-38-29-19-17-27(23-25(29)3)40(34,35)31(33-32)41(36,37)28-18-20-30(26(4)24-28)39-22-16-14-12-10-8-6-2/h17-20,23-24H,5-16,21-22H2,1-4H3.
What are the key properties of 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene?
4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene has a molecular weight of 606.85 g/mol, XLogP of 7.62, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diazo-(3-methyl-4-octoxyphenyl)sulfonylmethyl]sulfonyl-2-methyl-1-octoxybenzene is sourced from PubChem (CID 23437445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).