sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene

C23H39NaO3S2 — CID 172754889

IUPACsodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene
SMILESCCCCCCCCCCCCCCCCc1ccc(CSS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C23H40O3S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27-28(24,25)26;/h17-20H,2-16,21H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyKWQKNGVOFZAJRU-UHFFFAOYSA-M
MW450.69 g/mol
LogP4.41
Rot. Bonds18

About sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene

sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene (PubChem CID 172754889) has the molecular formula C23H39NaO3S2 and a molecular weight of 450.69 g/mol. Its IUPAC name is sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene.

Molecular Properties

Compound Namesodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene
PubChem CID172754889
Molecular FormulaC23H39NaO3S2
Molecular Weight450.69 g/mol
Exact Mass450.22
IUPAC Namesodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene
SMILESCCCCCCCCCCCCCCCCc1ccc(CSS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C23H40O3S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27-28(24,25)26;/h17-20H,2-16,21H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyKWQKNGVOFZAJRU-UHFFFAOYSA-M
XLogP4.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene
CID 172782654
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152
1-hexadecyl-4-(sulfosulfanylmethyl)benzene
CID 172754890
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
4-icosylbenzenesulfonate
CID 59513322
4-nonylbenzenesulfonate
CID 15764481
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
disodium;undecylbenzene;sulfate
CID 159605897
calcium bis(4-tetratetracontylbenzenesulfonate)
CID 101306636

Frequently Asked Questions

What is the IUPAC name of sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene?
The IUPAC name of sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene (CID 172754889) is sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene.
What is the SMILES notation for sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene?
The canonical SMILES for sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene is CCCCCCCCCCCCCCCCc1ccc(CSS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene?
The InChIKey is KWQKNGVOFZAJRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40O3S2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19-23(20-18-22)21-27-28(24,25)26;/h17-20H,2-16,21H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene?
sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene has a molecular weight of 450.69 g/mol, XLogP of 4.41, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene is sourced from PubChem (CID 172754889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).