5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid

C23H37FO4S2 — CID 3618475

IUPAC5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
SMILESCCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)F)cc1C(=O)O
InChIInChI=1S/C23H37FO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(24,27)28)19-21(22)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26)
InChIKeyGRUKLOFHPPMCSV-UHFFFAOYSA-N
MW460.68 g/mol
LogP7.62
Rot. Bonds18

About 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid

5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid (PubChem CID 3618475) has the molecular formula C23H37FO4S2 and a molecular weight of 460.68 g/mol. Its IUPAC name is 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
PubChem CID3618475
Molecular FormulaC23H37FO4S2
Molecular Weight460.68 g/mol
Exact Mass460.21
IUPAC Name5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
SMILESCCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)F)cc1C(=O)O
InChIInChI=1S/C23H37FO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(24,27)28)19-21(22)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26)
InChIKeyGRUKLOFHPPMCSV-UHFFFAOYSA-N
XLogP7.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride
CID 154252154
2-(3-methoxypropylsulfanyl)-5-sulfamoylbenzoic acid
CID 63856271
5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
CID 61379170
2-(2-methylsulfonylethylsulfanyl)-5-sulfamoylbenzoic acid
CID 63660072
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-methyl-3-pentylsulfanylbenzoic acid;2-methyl-3-pentylsulfonylbenzoic acid
CID 163530782
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
5-hexylsulfonyl-2-methylbenzoic acid
CID 43323351

Frequently Asked Questions

What is the IUPAC name of 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid?
The IUPAC name of 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid (CID 3618475) is 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid.
What is the SMILES notation for 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid?
The canonical SMILES for 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid is CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)F)cc1C(=O)O.
What is the InChIKey of 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid?
The InChIKey is GRUKLOFHPPMCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(24,27)28)19-21(22)23(25)26/h16-17,19H,2-15,18H2,1H3,(H,25,26).
What are the key properties of 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid?
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid has a molecular weight of 460.68 g/mol, XLogP of 7.62, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid is sourced from PubChem (CID 3618475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).