2-(2-formamidoethyl)-4-methylbenzenesulfonic acid

C10H13NO4S — CID 88823138

IUPAC2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCNC=O)c1
InChIInChI=1S/C10H13NO4S/c1-8-2-3-10(16(13,14)15)9(6-8)4-5-11-7-12/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyPAZVOOZVGOAXEZ-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.53
Rot. Bonds5

About 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid

2-(2-formamidoethyl)-4-methylbenzenesulfonic acid (PubChem CID 88823138) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
PubChem CID88823138
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-(2-formamidoethyl)-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCNC=O)c1
InChIInChI=1S/C10H13NO4S/c1-8-2-3-10(16(13,14)15)9(6-8)4-5-11-7-12/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14,15)
InChIKeyPAZVOOZVGOAXEZ-UHFFFAOYSA-N
XLogP0.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-phenylethyl)benzenesulfonic acid
CID 19769457
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
2-(3-cyano-3-methylbutyl)-4-methylbenzenesulfonic acid
CID 172786779
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
CID 141126417

Frequently Asked Questions

What is the IUPAC name of 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid (CID 88823138) is 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCNC=O)c1.
What is the InChIKey of 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid?
The InChIKey is PAZVOOZVGOAXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-8-2-3-10(16(13,14)15)9(6-8)4-5-11-7-12/h2-3,6-7H,4-5H2,1H3,(H,11,12)(H,13,14,15).
What are the key properties of 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid?
2-(2-formamidoethyl)-4-methylbenzenesulfonic acid has a molecular weight of 243.28 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formamidoethyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 88823138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).