2-isocyanatoethyl 4-methylbenzenesulfonate

C10H11NO4S — CID 174804599

IUPAC2-isocyanatoethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN=C=O)cc1
InChIInChI=1S/C10H11NO4S/c1-9-2-4-10(5-3-9)16(13,14)15-7-6-11-8-12/h2-5H,6-7H2,1H3
InChIKeyBDWWQROVAJFHJX-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.04
Rot. Bonds5

About 2-isocyanatoethyl 4-methylbenzenesulfonate

2-isocyanatoethyl 4-methylbenzenesulfonate (PubChem CID 174804599) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-isocyanatoethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-isocyanatoethyl 4-methylbenzenesulfonate
PubChem CID174804599
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-isocyanatoethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN=C=O)cc1
InChIInChI=1S/C10H11NO4S/c1-9-2-4-10(5-3-9)16(13,14)15-7-6-11-8-12/h2-5H,6-7H2,1H3
InChIKeyBDWWQROVAJFHJX-UHFFFAOYSA-N
XLogP1.04
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-isocyanatoethyl 4-methylbenzenesulfonate 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

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
3-azidopropyl 4-methylbenzenesulfonate
CID 10753505
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 87060474
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-isocyanatoethyl 4-methylbenzenesulfonate (CID 174804599) is 2-isocyanatoethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-isocyanatoethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-isocyanatoethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN=C=O)cc1.
What is the InChIKey of 2-isocyanatoethyl 4-methylbenzenesulfonate?
The InChIKey is BDWWQROVAJFHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-9-2-4-10(5-3-9)16(13,14)15-7-6-11-8-12/h2-5H,6-7H2,1H3.
What are the key properties of 2-isocyanatoethyl 4-methylbenzenesulfonate?
2-isocyanatoethyl 4-methylbenzenesulfonate has a molecular weight of 241.27 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174804599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).