sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid

C20H35ClNaO4S+ — CID 22053348

IUPACsodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.OCl.[Na+]
InChIInChI=1S/C20H34O3S.ClHO.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23;1-2;/h15-18H,2-14H2,1H3,(H,21,22,23);2H;/q;;+1
InChIKeySNXUWJAFSLKIMF-UHFFFAOYSA-N
MW430.01 g/mol
LogP3.31
Rot. Bonds14

About sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid

sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid (PubChem CID 22053348) has the molecular formula C20H35ClNaO4S+ and a molecular weight of 430.01 g/mol. Its IUPAC name is sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid.

Molecular Properties

Compound Namesodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
PubChem CID22053348
Molecular FormulaC20H35ClNaO4S+
Molecular Weight430.01 g/mol
Exact Mass429.18
IUPAC Namesodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.OCl.[Na+]
InChIInChI=1S/C20H34O3S.ClHO.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23;1-2;/h15-18H,2-14H2,1H3,(H,21,22,23);2H;/q;;+1
InChIKeySNXUWJAFSLKIMF-UHFFFAOYSA-N
XLogP3.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
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
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
4-dodecylbenzenesulfonic acid;naphthalene-1-sulfonic acid
CID 157153777
4-icosylbenzenesulfonate
CID 59513322

Frequently Asked Questions

What is the IUPAC name of sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid?
The IUPAC name of sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid (CID 22053348) is sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid.
What is the SMILES notation for sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid?
The canonical SMILES for sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid is CCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.OCl.[Na+].
What is the InChIKey of sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid?
The InChIKey is SNXUWJAFSLKIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S.ClHO.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20(18-16-19)24(21,22)23;1-2;/h15-18H,2-14H2,1H3,(H,21,22,23);2H;/q;;+1.
What are the key properties of sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid?
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid has a molecular weight of 430.01 g/mol, XLogP of 3.31, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid is sourced from PubChem (CID 22053348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).