4-hexadecylsulfonylbenzenesulfonate

C22H37O5S2- — CID 4569543

IUPAC4-hexadecylsulfonylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H38O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28(23,24)21-16-18-22(19-17-21)29(25,26)27/h16-19H,2-15,20H2,1H3,(H,25,26,27)/p-1
InChIKeyXFSMHGSDWRPVAM-UHFFFAOYSA-M
MW445.67 g/mol
LogP5.85
Rot. Bonds17

About 4-hexadecylsulfonylbenzenesulfonate

4-hexadecylsulfonylbenzenesulfonate (PubChem CID 4569543) has the molecular formula C22H37O5S2- and a molecular weight of 445.67 g/mol. Its IUPAC name is 4-hexadecylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name4-hexadecylsulfonylbenzenesulfonate
PubChem CID4569543
Molecular FormulaC22H37O5S2-
Molecular Weight445.67 g/mol
Exact Mass445.21
IUPAC Name4-hexadecylsulfonylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H38O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28(23,24)21-16-18-22(19-17-21)29(25,26)27/h16-19H,2-15,20H2,1H3,(H,25,26,27)/p-1
InChIKeyXFSMHGSDWRPVAM-UHFFFAOYSA-M
XLogP5.85
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.67
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-pentylsulfonyl-4-(4-pentylsulfonylphenyl)benzene
CID 160503976
1-ethyl-4-octylsulfonylbenzene
CID 123657292
1-dodecyl-4-tetradecylsulfonylbenzene
CID 173458099
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
4-pentylsulfonylphenol
CID 67000666
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
barium(2+);bis(4-tritetracontylbenzenesulfonate)
CID 101306620
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636

Frequently Asked Questions

What is the IUPAC name of 4-hexadecylsulfonylbenzenesulfonate?
The IUPAC name of 4-hexadecylsulfonylbenzenesulfonate (CID 4569543) is 4-hexadecylsulfonylbenzenesulfonate.
What is the SMILES notation for 4-hexadecylsulfonylbenzenesulfonate?
The canonical SMILES for 4-hexadecylsulfonylbenzenesulfonate is CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-hexadecylsulfonylbenzenesulfonate?
The InChIKey is XFSMHGSDWRPVAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28(23,24)21-16-18-22(19-17-21)29(25,26)27/h16-19H,2-15,20H2,1H3,(H,25,26,27)/p-1.
What are the key properties of 4-hexadecylsulfonylbenzenesulfonate?
4-hexadecylsulfonylbenzenesulfonate has a molecular weight of 445.67 g/mol, XLogP of 5.85, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecylsulfonylbenzenesulfonate is sourced from PubChem (CID 4569543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).