4-(11-butylsulfinylundec-2-enylamino)benzoic acid

C22H35NO3S — CID 57047471

IUPAC4-(11-butylsulfinylundec-2-enylamino)benzoic acid
SMILESCCCCS(=O)CCCCCCCCC=CCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H35NO3S/c1-2-3-18-27(26)19-12-10-8-6-4-5-7-9-11-17-23-21-15-13-20(14-16-21)22(24)25/h9,11,13-16,23H,2-8,10,12,17-19H2,1H3,(H,24,25)
InChIKeyGCJZWASWGITPIN-UHFFFAOYSA-N
MW393.59 g/mol
LogP5.63
Rot. Bonds16

About 4-(11-butylsulfinylundec-2-enylamino)benzoic acid

4-(11-butylsulfinylundec-2-enylamino)benzoic acid (PubChem CID 57047471) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is 4-(11-butylsulfinylundec-2-enylamino)benzoic acid.

Molecular Properties

Compound Name4-(11-butylsulfinylundec-2-enylamino)benzoic acid
PubChem CID57047471
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC Name4-(11-butylsulfinylundec-2-enylamino)benzoic acid
SMILESCCCCS(=O)CCCCCCCCC=CCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H35NO3S/c1-2-3-18-27(26)19-12-10-8-6-4-5-7-9-11-17-23-21-15-13-20(14-16-21)22(24)25/h9,11,13-16,23H,2-8,10,12,17-19H2,1H3,(H,24,25)
InChIKeyGCJZWASWGITPIN-UHFFFAOYSA-N
XLogP5.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
ethyl 4-(hexadec-2-enylamino)benzoate
CID 54137787
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
(Z)-12-pentylsulfinyldodec-9-enoic acid
CID 100919133
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
4-dec-8-enylbenzoic acid
CID 151842838
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
CID 174600003
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048

Frequently Asked Questions

What is the IUPAC name of 4-(11-butylsulfinylundec-2-enylamino)benzoic acid?
The IUPAC name of 4-(11-butylsulfinylundec-2-enylamino)benzoic acid (CID 57047471) is 4-(11-butylsulfinylundec-2-enylamino)benzoic acid.
What is the SMILES notation for 4-(11-butylsulfinylundec-2-enylamino)benzoic acid?
The canonical SMILES for 4-(11-butylsulfinylundec-2-enylamino)benzoic acid is CCCCS(=O)CCCCCCCCC=CCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(11-butylsulfinylundec-2-enylamino)benzoic acid?
The InChIKey is GCJZWASWGITPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-2-3-18-27(26)19-12-10-8-6-4-5-7-9-11-17-23-21-15-13-20(14-16-21)22(24)25/h9,11,13-16,23H,2-8,10,12,17-19H2,1H3,(H,24,25).
What are the key properties of 4-(11-butylsulfinylundec-2-enylamino)benzoic acid?
4-(11-butylsulfinylundec-2-enylamino)benzoic acid has a molecular weight of 393.59 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-butylsulfinylundec-2-enylamino)benzoic acid is sourced from PubChem (CID 57047471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).