(E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid

C14H19NO6S — CID 799105

IUPAC(E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(CCO)CCO
InChIInChI=1S/C14H19NO6S/c1-11-2-3-12(4-5-14(18)19)10-13(11)22(20,21)15(6-8-16)7-9-17/h2-5,10,16-17H,6-9H2,1H3,(H,18,19)/b5-4+
InChIKeyJVCHJFHCRHWIFJ-SNAWJCMRSA-N
MW329.37 g/mol
LogP0.07
Rot. Bonds8

About (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid (PubChem CID 799105) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
PubChem CID799105
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(CCO)CCO
InChIInChI=1S/C14H19NO6S/c1-11-2-3-12(4-5-14(18)19)10-13(11)22(20,21)15(6-8-16)7-9-17/h2-5,10,16-17H,6-9H2,1H3,(H,18,19)/b5-4+
InChIKeyJVCHJFHCRHWIFJ-SNAWJCMRSA-N
XLogP0.07
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid (CID 799105) is (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(CCO)CCO.
What is the InChIKey of (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
The InChIKey is JVCHJFHCRHWIFJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-11-2-3-12(4-5-14(18)19)10-13(11)22(20,21)15(6-8-16)7-9-17/h2-5,10,16-17H,6-9H2,1H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid has a molecular weight of 329.37 g/mol, XLogP of 0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[bis(2-hydroxyethyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 799105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).