2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid

C22H27NO4S — CID 142967026

IUPAC2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCCCCCCN(O)C(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-4-7-14-23(27)21(24)15-17-10-12-19(13-11-17)28-16-18-8-5-6-9-20(18)22(25)26/h5-6,8-13,27H,2-4,7,14-16H2,1H3,(H,25,26)
InChIKeyRJOYBGQUNNUGAD-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.02
Rot. Bonds11

About 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 142967026) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID142967026
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCCCCCCN(O)C(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H27NO4S/c1-2-3-4-7-14-23(27)21(24)15-17-10-12-19(13-11-17)28-16-18-8-5-6-9-20(18)22(25)26/h5-6,8-13,27H,2-4,7,14-16H2,1H3,(H,25,26)
InChIKeyRJOYBGQUNNUGAD-UHFFFAOYSA-N
XLogP5.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
CID 91016277
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
decane;phthalic acid
CID 158763790
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-[2-(4-decoxyphenyl)ethyl]benzoic acid
CID 67616913
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
3-(4-benzylsulfanylphenyl)-N-[(2,4-difluorophenyl)methyl]-N-heptylpropanamide
CID 141083050
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (CID 142967026) is 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is CCCCCCN(O)C(=O)Cc1ccc(SCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is RJOYBGQUNNUGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-2-3-4-7-14-23(27)21(24)15-17-10-12-19(13-11-17)28-16-18-8-5-6-9-20(18)22(25)26/h5-6,8-13,27H,2-4,7,14-16H2,1H3,(H,25,26).
What are the key properties of 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 401.53 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[hexyl(hydroxy)amino]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 142967026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).