4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid

C16H17NO5S — CID 15965643

IUPAC4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid
SMILESCC(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO5S/c1-11(2)22-16(18)17-14-7-3-12(4-8-14)13-5-9-15(10-6-13)23(19,20)21/h3-11H,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyAJBIWGMEPKMXSX-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.56
Rot. Bonds4

About 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid

4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid (PubChem CID 15965643) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid
PubChem CID15965643
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid
SMILESCC(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C16H17NO5S/c1-11(2)22-16(18)17-14-7-3-12(4-8-14)13-5-9-15(10-6-13)23(19,20)21/h3-11H,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyAJBIWGMEPKMXSX-UHFFFAOYSA-N
XLogP3.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-(4-chlorophenyl)carbamate
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4-(methylcarbamoylamino)benzenesulfonic acid
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4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
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4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
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sodium 4-(4-sulfophenyl)benzenesulfonic acid
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Sodium 4-sulfophenylurea
CID 87590877
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CID 110778736

Frequently Asked Questions

What is the IUPAC name of 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid?
The IUPAC name of 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid (CID 15965643) is 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid is CC(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid?
The InChIKey is AJBIWGMEPKMXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-11(2)22-16(18)17-14-7-3-12(4-8-14)13-5-9-15(10-6-13)23(19,20)21/h3-11H,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid?
4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid has a molecular weight of 335.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid is sourced from PubChem (CID 15965643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).