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

C13H17NO6S — CID 776657

IUPAC(E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1
InChIInChI=1S/C13H17NO6S/c15-9-7-14(8-10-16)21(19,20)12-4-1-11(2-5-12)3-6-13(17)18/h1-6,15-16H,7-10H2,(H,17,18)/b6-3+
InChIKeyPXRHVZSLYVYUQM-ZZXKWVIFSA-N
MW315.35 g/mol
LogP-0.24
Rot. Bonds8

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

(E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 776657) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID776657
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1
InChIInChI=1S/C13H17NO6S/c15-9-7-14(8-10-16)21(19,20)12-4-1-11(2-5-12)3-6-13(17)18/h1-6,15-16H,7-10H2,(H,17,18)/b6-3+
InChIKeyPXRHVZSLYVYUQM-ZZXKWVIFSA-N
XLogP-0.24
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.24
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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Related Compounds

3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic Acid
CID 2329631
5-hydroxy-1-tosyl-1H-pyrrol-2(5H)-one
CID 46871781
N-(2-Hydroxyethyl)-N-(3-hydroxypropyl)-p-toluenesulphonamide
CID 81421
cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2490089
N,N-Bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81565
3-[4-(Azepane-1-sulfonyl)phenyl]prop-2-enoic acid
CID 1539705
3-(3-{[Bis(2-hydroxyethyl)amino]sulfonyl}-4-methylphenyl)acrylic acid
CID 799105
(E)-3-{3-[(2-Hydroxy-ethyl)-methyl-sulfamoyl]-4-methyl-phenyl}-acrylic acid
CID 931594
(E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 2457247
(2E)-3-(4-sulfamoylphenyl)prop-2-enoic acid
CID 9504126
3-[4-(Dimethylsulfamoyl)phenyl]prop-2-enoic acid
CID 16767659
{(Carboxymethyl)[(4-methylphenyl)sulfonyl]amino}acetic acid
CID 780872

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 776657) is (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)N(CCO)CCO)cc1.
What is the InChIKey of (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is PXRHVZSLYVYUQM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H17NO6S/c15-9-7-14(8-10-16)21(19,20)12-4-1-11(2-5-12)3-6-13(17)18/h1-6,15-16H,7-10H2,(H,17,18)/b6-3+.
What are the key properties of (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 776657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).