4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid

C24H41NO5S — CID 175345201

IUPAC4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H41NO5S/c1-20-16-17-22(31(27,28)29)21(19-20)15-13-11-9-7-5-6-8-10-12-14-18-25-23(26)30-24(2,3)4/h16-17,19H,5-15,18H2,1-4H3,(H,25,26)(H,27,28,29)
InChIKeySHVCGUBFXBMTQM-UHFFFAOYSA-N
MW455.66 g/mol
LogP6.21
Rot. Bonds14

About 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid

4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid (PubChem CID 175345201) has the molecular formula C24H41NO5S and a molecular weight of 455.66 g/mol. Its IUPAC name is 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
PubChem CID175345201
Molecular FormulaC24H41NO5S
Molecular Weight455.66 g/mol
Exact Mass455.27
IUPAC Name4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H41NO5S/c1-20-16-17-22(31(27,28)29)21(19-20)15-13-11-9-7-5-6-8-10-12-14-18-25-23(26)30-24(2,3)4/h16-17,19H,5-15,18H2,1-4H3,(H,25,26)(H,27,28,29)
InChIKeySHVCGUBFXBMTQM-UHFFFAOYSA-N
XLogP6.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]benzenesulfonic acid
CID 87923178
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
2-methylbutan-2-yl N-[3-(2,5-dimethylphenyl)propyl]carbamate
CID 144517775
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
tert-butyl N-[4-[(3-methylphenyl)sulfonylcarbamoylamino]butyl]carbamate
CID 155797186
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
CID 68563528
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid (CID 175345201) is 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid?
The InChIKey is SHVCGUBFXBMTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO5S/c1-20-16-17-22(31(27,28)29)21(19-20)15-13-11-9-7-5-6-8-10-12-14-18-25-23(26)30-24(2,3)4/h16-17,19H,5-15,18H2,1-4H3,(H,25,26)(H,27,28,29).
What are the key properties of 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid?
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid has a molecular weight of 455.66 g/mol, XLogP of 6.21, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid is sourced from PubChem (CID 175345201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).