1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene

C27H38N2O4S2 — CID 23437501

IUPAC1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene
SMILESCCCCCCCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C27H38N2O4S2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)34(30,31)27(29-28)35(32,33)26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyJVWFUIDCPVSAGC-UHFFFAOYSA-N
MW518.75 g/mol
LogP6.55
Rot. Bonds14

About 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene

1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene (PubChem CID 23437501) has the molecular formula C27H38N2O4S2 and a molecular weight of 518.75 g/mol. Its IUPAC name is 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene.

Molecular Properties

Compound Name1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene
PubChem CID23437501
Molecular FormulaC27H38N2O4S2
Molecular Weight518.75 g/mol
Exact Mass518.23
IUPAC Name1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene
SMILESCCCCCCCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C27H38N2O4S2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)34(30,31)27(29-28)35(32,33)26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
InChIKeyJVWFUIDCPVSAGC-UHFFFAOYSA-N
XLogP6.55
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[diazo-(6-nonylnaphthalen-2-yl)sulfonylmethyl]sulfonyl-6-nonylnaphthalene
CID 22062539
1-[diazo-(4-nonoxyphenyl)sulfonylmethyl]sulfonyl-4-nonoxybenzene
CID 23437471
1-[diazo-(4-dodecoxyphenyl)sulfonylmethyl]sulfonyl-4-dodecoxybenzene
CID 23437450
4-heptacosylbenzenesulfonic acid
CID 101306334
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
azanium 4-tridecylbenzenesulfonate
CID 22833410
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547

Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene?
The IUPAC name of 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene (CID 23437501) is 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene.
What is the SMILES notation for 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene?
The canonical SMILES for 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene is CCCCCCCc1ccc(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene?
The InChIKey is JVWFUIDCPVSAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S2/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)34(30,31)27(29-28)35(32,33)26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3.
What are the key properties of 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene?
1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene has a molecular weight of 518.75 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene is sourced from PubChem (CID 23437501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).