sodium;hydride;1-phenylheptadecane-1-sulfonic acid

C23H41NaO3S — CID 174686585

IUPACsodium;hydride;1-phenylheptadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C23H40O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(27(24,25)26)22-19-16-15-17-20-22;;/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,24,25,26);;/q;+1;-1
InChIKeyKOTUOSKTXMRLEE-UHFFFAOYSA-N
MW420.64 g/mol
LogP4.60
Rot. Bonds17

About sodium;hydride;1-phenylheptadecane-1-sulfonic acid

sodium;hydride;1-phenylheptadecane-1-sulfonic acid (PubChem CID 174686585) has the molecular formula C23H41NaO3S and a molecular weight of 420.64 g/mol. Its IUPAC name is sodium;hydride;1-phenylheptadecane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;1-phenylheptadecane-1-sulfonic acid
PubChem CID174686585
Molecular FormulaC23H41NaO3S
Molecular Weight420.64 g/mol
Exact Mass420.27
IUPAC Namesodium;hydride;1-phenylheptadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C23H40O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(27(24,25)26)22-19-16-15-17-20-22;;/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,24,25,26);;/q;+1;-1
InChIKeyKOTUOSKTXMRLEE-UHFFFAOYSA-N
XLogP4.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 54.60
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

CID 87974912
CID 87974912
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1-(2-methylphenyl)heptadecane-1-sulfonic acid
CID 23043373
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1-(3-nonylphenyl)butane-1-sulfonic acid
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(1R)-1-phenyloctan-1-ol
CID 12794259
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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-phenylheptadecane-1-sulfonic acid?
The IUPAC name of sodium;hydride;1-phenylheptadecane-1-sulfonic acid (CID 174686585) is sodium;hydride;1-phenylheptadecane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;1-phenylheptadecane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;1-phenylheptadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-phenylheptadecane-1-sulfonic acid?
The InChIKey is KOTUOSKTXMRLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-23(27(24,25)26)22-19-16-15-17-20-22;;/h15-17,19-20,23H,2-14,18,21H2,1H3,(H,24,25,26);;/q;+1;-1.
What are the key properties of sodium;hydride;1-phenylheptadecane-1-sulfonic acid?
sodium;hydride;1-phenylheptadecane-1-sulfonic acid has a molecular weight of 420.64 g/mol, XLogP of 4.60, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-phenylheptadecane-1-sulfonic acid is sourced from PubChem (CID 174686585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).