4-heptacosylbenzenesulfonic acid

C33H60O3S — CID 101306334

IUPAC4-heptacosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C33H60O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-28-30-33(31-29-32)37(34,35)36/h28-31H,2-27H2,1H3,(H,34,35,36)
InChIKeyICFPYJOBMSDMIX-UHFFFAOYSA-N
MW536.91 g/mol
LogP11.25
Rot. Bonds27

About 4-heptacosylbenzenesulfonic acid

4-heptacosylbenzenesulfonic acid (PubChem CID 101306334) has the molecular formula C33H60O3S and a molecular weight of 536.91 g/mol. Its IUPAC name is 4-heptacosylbenzenesulfonic acid.

Molecular Properties

Compound Name4-heptacosylbenzenesulfonic acid
PubChem CID101306334
Molecular FormulaC33H60O3S
Molecular Weight536.91 g/mol
Exact Mass536.43
IUPAC Name4-heptacosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C33H60O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-28-30-33(31-29-32)37(34,35)36/h28-31H,2-27H2,1H3,(H,34,35,36)
InChIKeyICFPYJOBMSDMIX-UHFFFAOYSA-N
XLogP11.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.91
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
CID 157153777
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322

Frequently Asked Questions

What is the IUPAC name of 4-heptacosylbenzenesulfonic acid?
The IUPAC name of 4-heptacosylbenzenesulfonic acid (CID 101306334) is 4-heptacosylbenzenesulfonic acid.
What is the SMILES notation for 4-heptacosylbenzenesulfonic acid?
The canonical SMILES for 4-heptacosylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-heptacosylbenzenesulfonic acid?
The InChIKey is ICFPYJOBMSDMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-28-30-33(31-29-32)37(34,35)36/h28-31H,2-27H2,1H3,(H,34,35,36).
What are the key properties of 4-heptacosylbenzenesulfonic acid?
4-heptacosylbenzenesulfonic acid has a molecular weight of 536.91 g/mol, XLogP of 11.25, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptacosylbenzenesulfonic acid is sourced from PubChem (CID 101306334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).