1-(3-nonylphenyl)butane-1-sulfonic acid

C19H32O3S — CID 22156432

IUPAC1-(3-nonylphenyl)butane-1-sulfonic acid
SMILESCCCCCCCCCc1cccc(C(CCC)S(=O)(=O)O)c1
InChIInChI=1S/C19H32O3S/c1-3-5-6-7-8-9-10-13-17-14-11-15-18(16-17)19(12-4-2)23(20,21)22/h11,14-16,19H,3-10,12-13H2,1-2H3,(H,20,21,22)
InChIKeyVFTRHXRTRGAHSE-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.71
Rot. Bonds12

About 1-(3-nonylphenyl)butane-1-sulfonic acid

1-(3-nonylphenyl)butane-1-sulfonic acid (PubChem CID 22156432) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is 1-(3-nonylphenyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(3-nonylphenyl)butane-1-sulfonic acid
PubChem CID22156432
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name1-(3-nonylphenyl)butane-1-sulfonic acid
SMILESCCCCCCCCCc1cccc(C(CCC)S(=O)(=O)O)c1
InChIInChI=1S/C19H32O3S/c1-3-5-6-7-8-9-10-13-17-14-11-15-18(16-17)19(12-4-2)23(20,21)22/h11,14-16,19H,3-10,12-13H2,1-2H3,(H,20,21,22)
InChIKeyVFTRHXRTRGAHSE-UHFFFAOYSA-N
XLogP5.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.71
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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3-nonacosylbenzenesulfonic acid
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azane;1-phenyltridecane-1-sulfonic acid
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CID 87974912
CID 87974912
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614
3-(3-hexylphenyl)butan-1-amine
CID 130373287
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
1-(3-butylphenyl)butan-1-ol
CID 158563510
1,3-di(tetradecyl)benzene
CID 91053224
methyl 6-(3-octan-4-ylphenyl)hexanoate
CID 143689376
sodium;hydride;octadecylbenzene;sulfuric acid
CID 173411990

Frequently Asked Questions

What is the IUPAC name of 1-(3-nonylphenyl)butane-1-sulfonic acid?
The IUPAC name of 1-(3-nonylphenyl)butane-1-sulfonic acid (CID 22156432) is 1-(3-nonylphenyl)butane-1-sulfonic acid.
What is the SMILES notation for 1-(3-nonylphenyl)butane-1-sulfonic acid?
The canonical SMILES for 1-(3-nonylphenyl)butane-1-sulfonic acid is CCCCCCCCCc1cccc(C(CCC)S(=O)(=O)O)c1.
What is the InChIKey of 1-(3-nonylphenyl)butane-1-sulfonic acid?
The InChIKey is VFTRHXRTRGAHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3S/c1-3-5-6-7-8-9-10-13-17-14-11-15-18(16-17)19(12-4-2)23(20,21)22/h11,14-16,19H,3-10,12-13H2,1-2H3,(H,20,21,22).
What are the key properties of 1-(3-nonylphenyl)butane-1-sulfonic acid?
1-(3-nonylphenyl)butane-1-sulfonic acid has a molecular weight of 340.53 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nonylphenyl)butane-1-sulfonic acid is sourced from PubChem (CID 22156432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).