ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate

C15H21NO5S — CID 10881983

IUPACethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO5S/c1-5-20-22(18,19)11-10-12-6-8-13(9-7-12)16-14(17)21-15(2,3)4/h6-11H,5H2,1-4H3,(H,16,17)/b11-10+
InChIKeyCZLWHBPTAJENAW-ZHACJKMWSA-N
MW327.40 g/mol
LogP3.37
Rot. Bonds5

About ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate

ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate (PubChem CID 10881983) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate.

Molecular Properties

Compound Nameethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate
PubChem CID10881983
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Nameethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H21NO5S/c1-5-20-22(18,19)11-10-12-6-8-13(9-7-12)16-14(17)21-15(2,3)4/h6-11H,5H2,1-4H3,(H,16,17)/b11-10+
InChIKeyCZLWHBPTAJENAW-ZHACJKMWSA-N
XLogP3.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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CID 140873567
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CID 68551182
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
(E)-4-hydroxy-2-[(E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]but-2-enoic acid
CID 87487765
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
ethyl 2-phenylethenesulfonate;toluene
CID 162188336
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate?
The IUPAC name of ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate (CID 10881983) is ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate.
What is the SMILES notation for ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate?
The canonical SMILES for ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate is CCOS(=O)(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate?
The InChIKey is CZLWHBPTAJENAW-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-5-20-22(18,19)11-10-12-6-8-13(9-7-12)16-14(17)21-15(2,3)4/h6-11H,5H2,1-4H3,(H,16,17)/b11-10+.
What are the key properties of ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate?
ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate has a molecular weight of 327.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate is sourced from PubChem (CID 10881983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).