2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid

C16H22N2O6S — CID 169354714

IUPAC2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid
SMILESCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)O)c(N=C=O)c1
InChIInChI=1S/C16H22N2O6S/c1-2-3-4-5-6-7-10-24-16(20)18-13-8-9-15(25(21,22)23)14(11-13)17-12-19/h8-9,11H,2-7,10H2,1H3,(H,18,20)(H,21,22,23)
InChIKeyJVOSBAIQLOQKIR-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.81
Rot. Bonds10

About 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid

2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid (PubChem CID 169354714) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid
PubChem CID169354714
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid
SMILESCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)O)c(N=C=O)c1
InChIInChI=1S/C16H22N2O6S/c1-2-3-4-5-6-7-10-24-16(20)18-13-8-9-15(25(21,22)23)14(11-13)17-12-19/h8-9,11H,2-7,10H2,1H3,(H,18,20)(H,21,22,23)
InChIKeyJVOSBAIQLOQKIR-UHFFFAOYSA-N
XLogP3.81
TPSA122.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(octoxycarbonylamino)benzenesulfonic acid
CID 169336937
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
sodium 2-hydroxy-4-(octoxycarbonylamino)benzoate
CID 139688580
dodecyl N-phenylcarbamate
CID 521818
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158
octyl N-(3,4,5-trihydroxyphenyl)carbamate
CID 11044693
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid?
The IUPAC name of 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid (CID 169354714) is 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid.
What is the SMILES notation for 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid?
The canonical SMILES for 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid is CCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)O)c(N=C=O)c1.
What is the InChIKey of 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid?
The InChIKey is JVOSBAIQLOQKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-2-3-4-5-6-7-10-24-16(20)18-13-8-9-15(25(21,22)23)14(11-13)17-12-19/h8-9,11H,2-7,10H2,1H3,(H,18,20)(H,21,22,23).
What are the key properties of 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid?
2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid has a molecular weight of 370.43 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-(octoxycarbonylamino)benzenesulfonic acid is sourced from PubChem (CID 169354714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).