3-nonacosylbenzenesulfonic acid

C35H64O3S — CID 101306363

IUPAC3-nonacosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C35H64O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-34-31-29-32-35(33-34)39(36,37)38/h29,31-33H,2-28,30H2,1H3,(H,36,37,38)
InChIKeyDSXHJHANHZVVMJ-UHFFFAOYSA-N
MW564.96 g/mol
LogP12.03
Rot. Bonds29

About 3-nonacosylbenzenesulfonic acid

3-nonacosylbenzenesulfonic acid (PubChem CID 101306363) has the molecular formula C35H64O3S and a molecular weight of 564.96 g/mol. Its IUPAC name is 3-nonacosylbenzenesulfonic acid.

Molecular Properties

Compound Name3-nonacosylbenzenesulfonic acid
PubChem CID101306363
Molecular FormulaC35H64O3S
Molecular Weight564.96 g/mol
Exact Mass564.46
IUPAC Name3-nonacosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C35H64O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-34-31-29-32-35(33-34)39(36,37)38/h29,31-33H,2-28,30H2,1H3,(H,36,37,38)
InChIKeyDSXHJHANHZVVMJ-UHFFFAOYSA-N
XLogP12.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.96
LogP ≤ 512.03
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

3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hexadecylbenzenesulfonate
CID 23666632
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
3-(10,10,10-trifluorodecyl)benzenesulfonic acid
CID 151183417
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652

Frequently Asked Questions

What is the IUPAC name of 3-nonacosylbenzenesulfonic acid?
The IUPAC name of 3-nonacosylbenzenesulfonic acid (CID 101306363) is 3-nonacosylbenzenesulfonic acid.
What is the SMILES notation for 3-nonacosylbenzenesulfonic acid?
The canonical SMILES for 3-nonacosylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-nonacosylbenzenesulfonic acid?
The InChIKey is DSXHJHANHZVVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-34-31-29-32-35(33-34)39(36,37)38/h29,31-33H,2-28,30H2,1H3,(H,36,37,38).
What are the key properties of 3-nonacosylbenzenesulfonic acid?
3-nonacosylbenzenesulfonic acid has a molecular weight of 564.96 g/mol, XLogP of 12.03, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonacosylbenzenesulfonic acid is sourced from PubChem (CID 101306363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).