9-phenylheptadecane-9-sulfonic acid

C23H40O3S — CID 154162369

IUPAC9-phenylheptadecane-9-sulfonic acid
SMILESCCCCCCCCC(CCCCCCCC)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C23H40O3S/c1-3-5-7-9-11-16-20-23(27(24,25)26,22-18-14-13-15-19-22)21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3,(H,24,25,26)
InChIKeyBRDWWBLJWGTGIN-UHFFFAOYSA-N
MW396.64 g/mol
LogP7.27
Rot. Bonds16

About 9-phenylheptadecane-9-sulfonic acid

9-phenylheptadecane-9-sulfonic acid (PubChem CID 154162369) has the molecular formula C23H40O3S and a molecular weight of 396.64 g/mol. Its IUPAC name is 9-phenylheptadecane-9-sulfonic acid.

Molecular Properties

Compound Name9-phenylheptadecane-9-sulfonic acid
PubChem CID154162369
Molecular FormulaC23H40O3S
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name9-phenylheptadecane-9-sulfonic acid
SMILESCCCCCCCCC(CCCCCCCC)(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C23H40O3S/c1-3-5-7-9-11-16-20-23(27(24,25)26,22-18-14-13-15-19-22)21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3,(H,24,25,26)
InChIKeyBRDWWBLJWGTGIN-UHFFFAOYSA-N
XLogP7.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 57.27
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

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CID 138723246
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5-phenyltetradecan-5-ol
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5-phenylundecan-5-ol
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2-methyl-2-phenyldecanoic acid
CID 154177551
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
2-methyl-2-phenylnonadecanoic acid
CID 140988291
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
dodecoxysulfonyl(diphenyl)methanesulfonic acid
CID 141320062
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Frequently Asked Questions

What is the IUPAC name of 9-phenylheptadecane-9-sulfonic acid?
The IUPAC name of 9-phenylheptadecane-9-sulfonic acid (CID 154162369) is 9-phenylheptadecane-9-sulfonic acid.
What is the SMILES notation for 9-phenylheptadecane-9-sulfonic acid?
The canonical SMILES for 9-phenylheptadecane-9-sulfonic acid is CCCCCCCCC(CCCCCCCC)(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 9-phenylheptadecane-9-sulfonic acid?
The InChIKey is BRDWWBLJWGTGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S/c1-3-5-7-9-11-16-20-23(27(24,25)26,22-18-14-13-15-19-22)21-17-12-10-8-6-4-2/h13-15,18-19H,3-12,16-17,20-21H2,1-2H3,(H,24,25,26).
What are the key properties of 9-phenylheptadecane-9-sulfonic acid?
9-phenylheptadecane-9-sulfonic acid has a molecular weight of 396.64 g/mol, XLogP of 7.27, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenylheptadecane-9-sulfonic acid is sourced from PubChem (CID 154162369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).