2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid

C14H19NO5S — CID 169468610

IUPAC2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H19NO5S/c1-14(2,3)20-13(16)15-10-6-8-11-7-4-5-9-12(11)21(17,18)19/h4-9H,10H2,1-3H3,(H,15,16)(H,17,18,19)
InChIKeyMEQFEIASCCJYKL-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.47
Rot. Bonds4

About 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid

2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid (PubChem CID 169468610) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
PubChem CID169468610
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C14H19NO5S/c1-14(2,3)20-13(16)15-10-6-8-11-7-4-5-9-12(11)21(17,18)19/h4-9H,10H2,1-3H3,(H,15,16)(H,17,18,19)
InChIKeyMEQFEIASCCJYKL-UHFFFAOYSA-N
XLogP2.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
tert-butyl N-[3-[2-(2-hydroxyethyl)phenyl]prop-2-enyl]carbamate
CID 169467425
methyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenoxy]acetate
CID 169468759
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
tert-butyl N-[3-(10-chloroanthracen-9-yl)prop-2-enyl]carbamate
CID 169468652
tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169468698
tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
CID 169468710
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
tert-butyl N-[3-(3-ethoxy-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169468789
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid (CID 169468610) is 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid is CC(C)(C)OC(=O)NCC=Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid?
The InChIKey is MEQFEIASCCJYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2,3)20-13(16)15-10-6-8-11-7-4-5-9-12(11)21(17,18)19/h4-9H,10H2,1-3H3,(H,15,16)(H,17,18,19).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid?
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid has a molecular weight of 313.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 169468610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).