5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride

C22H38FNO2S2 — CID 154252154

IUPAC5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride
SMILESCCCCCCCCCCCCCCCCSc1ccc(N)cc1S(=O)(=O)F
InChIInChI=1S/C22H38FNO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-21-17-16-20(24)19-22(21)28(23,25)26/h16-17,19H,2-15,18,24H2,1H3
InChIKeySDGFDNRJEJPUAX-UHFFFAOYSA-N
MW431.68 g/mol
LogP7.50
Rot. Bonds17

About 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride

5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride (PubChem CID 154252154) has the molecular formula C22H38FNO2S2 and a molecular weight of 431.68 g/mol. Its IUPAC name is 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride
PubChem CID154252154
Molecular FormulaC22H38FNO2S2
Molecular Weight431.68 g/mol
Exact Mass431.23
IUPAC Name5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride
SMILESCCCCCCCCCCCCCCCCSc1ccc(N)cc1S(=O)(=O)F
InChIInChI=1S/C22H38FNO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-21-17-16-20(24)19-22(21)28(23,25)26/h16-17,19H,2-15,18,24H2,1H3
InChIKeySDGFDNRJEJPUAX-UHFFFAOYSA-N
XLogP7.50
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.68
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-pentylsulfanylaniline
CID 43303727
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
CID 3618475
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
5-amino-2-(3-hydroxypropylsulfanyl)-N-methylbenzenesulfonamide
CID 103287957
4-butylsulfanyl-3-chloroaniline
CID 43305432
5-chloro-2-nonylsulfanylaniline
CID 43129563
4-fluoro-2-nonylsulfanylaniline
CID 79147730
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
1,2-bis(tricosylsulfanyl)benzene
CID 91011021

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride?
The IUPAC name of 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride (CID 154252154) is 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride.
What is the SMILES notation for 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride?
The canonical SMILES for 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride is CCCCCCCCCCCCCCCCSc1ccc(N)cc1S(=O)(=O)F.
What is the InChIKey of 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride?
The InChIKey is SDGFDNRJEJPUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FNO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-21-17-16-20(24)19-22(21)28(23,25)26/h16-17,19H,2-15,18,24H2,1H3.
What are the key properties of 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride?
5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride has a molecular weight of 431.68 g/mol, XLogP of 7.50, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride is sourced from PubChem (CID 154252154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).