4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride

C22H40ClNO2S — CID 154210475

IUPAC4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCCCCCCCCCCCCCCCCC1(N)C=CC(S(=O)(=O)Cl)=CC1
InChIInChI=1S/C22H40ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)19-16-21(17-20-22)27(23,25)26/h16-17,19H,2-15,18,20,24H2,1H3
InChIKeyNFHGHAKOMGRQKJ-UHFFFAOYSA-N
MW418.09 g/mol
LogP6.97
Rot. Bonds16

About 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride

4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 154210475) has the molecular formula C22H40ClNO2S and a molecular weight of 418.09 g/mol. Its IUPAC name is 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID154210475
Molecular FormulaC22H40ClNO2S
Molecular Weight418.09 g/mol
Exact Mass417.25
IUPAC Name4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCCCCCCCCCCCCCCCCC1(N)C=CC(S(=O)(=O)Cl)=CC1
InChIInChI=1S/C22H40ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)19-16-21(17-20-22)27(23,25)26/h16-17,19H,2-15,18,20,24H2,1H3
InChIKeyNFHGHAKOMGRQKJ-UHFFFAOYSA-N
XLogP6.97
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.09
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride (CID 154210475) is 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride is CCCCCCCCCCCCCCCCC1(N)C=CC(S(=O)(=O)Cl)=CC1.
What is the InChIKey of 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is NFHGHAKOMGRQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40ClNO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(24)19-16-21(17-20-22)27(23,25)26/h16-17,19H,2-15,18,20,24H2,1H3.
What are the key properties of 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride?
4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 418.09 g/mol, XLogP of 6.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-hexadecylcyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 154210475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).