4-hexadecoxy-3-nitrobenzenesulfonic acid

C22H37NO6S — CID 4137695

IUPAC4-hexadecoxy-3-nitrobenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(26,27)28)19-21(22)23(24)25/h16-17,19H,2-15,18H2,1H3,(H,26,27,28)
InChIKeySTBNMQCNTARJSS-UHFFFAOYSA-N
MW443.61 g/mol
LogP6.70
Rot. Bonds18

About 4-hexadecoxy-3-nitrobenzenesulfonic acid

4-hexadecoxy-3-nitrobenzenesulfonic acid (PubChem CID 4137695) has the molecular formula C22H37NO6S and a molecular weight of 443.61 g/mol. Its IUPAC name is 4-hexadecoxy-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-hexadecoxy-3-nitrobenzenesulfonic acid
PubChem CID4137695
Molecular FormulaC22H37NO6S
Molecular Weight443.61 g/mol
Exact Mass443.23
IUPAC Name4-hexadecoxy-3-nitrobenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(26,27)28)19-21(22)23(24)25/h16-17,19H,2-15,18H2,1H3,(H,26,27,28)
InChIKeySTBNMQCNTARJSS-UHFFFAOYSA-N
XLogP6.70
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-bromopentanoic acid;4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 158982491
4-hexoxy-3-methylbenzenesulfonic acid
CID 87682084
4-methyl-2-nitro-1-octoxybenzene
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1-dodecoxy-2,4-dinitrobenzene
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4-(3-nitro-4-tridecoxyphenyl)benzoic acid
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1,2-dihexadecoxy-4,5-dinitrobenzene
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3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
CID 167530155
3,4,5-tridodecoxybenzenesulfonic acid
CID 102452900
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
3-nitro-4-propanoyloxybenzenesulfonic acid
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4-dodecyl-3,5-dinitrobenzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 4-hexadecoxy-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-hexadecoxy-3-nitrobenzenesulfonic acid (CID 4137695) is 4-hexadecoxy-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-hexadecoxy-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-hexadecoxy-3-nitrobenzenesulfonic acid is CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-hexadecoxy-3-nitrobenzenesulfonic acid?
The InChIKey is STBNMQCNTARJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(26,27)28)19-21(22)23(24)25/h16-17,19H,2-15,18H2,1H3,(H,26,27,28).
What are the key properties of 4-hexadecoxy-3-nitrobenzenesulfonic acid?
4-hexadecoxy-3-nitrobenzenesulfonic acid has a molecular weight of 443.61 g/mol, XLogP of 6.70, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 4137695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).