4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride

C22H36ClNO4S2 — CID 172969540

IUPAC4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride
SMILESCCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H36ClNO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(23,27)28)19-21(22)24(25)26/h16-17,19H,2-15,18H2,1H3
InChIKeyFIHIHNKTXQDYNY-UHFFFAOYSA-N
MW478.12 g/mol
LogP8.10
Rot. Bonds18

About 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride

4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride (PubChem CID 172969540) has the molecular formula C22H36ClNO4S2 and a molecular weight of 478.12 g/mol. Its IUPAC name is 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride
PubChem CID172969540
Molecular FormulaC22H36ClNO4S2
Molecular Weight478.12 g/mol
Exact Mass477.18
IUPAC Name4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride
SMILESCCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H36ClNO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(23,27)28)19-21(22)24(25)26/h16-17,19H,2-15,18H2,1H3
InChIKeyFIHIHNKTXQDYNY-UHFFFAOYSA-N
XLogP8.10
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 58.10
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
3-nitro-4-(octadecylamino)benzenesulfonyl chloride
CID 4155410
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
CID 66113438
1-butylsulfanyl-2-nitrobenzene
CID 12646349
(4-dodecylsulfanyl-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 3390520
4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione
CID 140589448
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698

Frequently Asked Questions

What is the IUPAC name of 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride (CID 172969540) is 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride is CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is FIHIHNKTXQDYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClNO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(23,27)28)19-21(22)24(25)26/h16-17,19H,2-15,18H2,1H3.
What are the key properties of 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride?
4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 478.12 g/mol, XLogP of 8.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).