6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid

C18H15NO5S — CID 154164204

IUPAC6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cccc2c1)OCc1ccccc1
InChIInChI=1S/C18H15NO5S/c20-18(24-12-13-5-2-1-3-6-13)19-15-9-10-16-14(11-15)7-4-8-17(16)25(21,22)23/h1-11H,12H2,(H,19,20)(H,21,22,23)
InChIKeyHSGGGBRDRXTROS-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.84
Rot. Bonds4

About 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid

6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid (PubChem CID 154164204) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid
PubChem CID154164204
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cccc2c1)OCc1ccccc1
InChIInChI=1S/C18H15NO5S/c20-18(24-12-13-5-2-1-3-6-13)19-15-9-10-16-14(11-15)7-4-8-17(16)25(21,22)23/h1-11H,12H2,(H,19,20)(H,21,22,23)
InChIKeyHSGGGBRDRXTROS-UHFFFAOYSA-N
XLogP3.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.84
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

2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
naphthalene-1-sulfonic acid
CID 158712346
benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
CID 139878379
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl N-(1-methylindazol-5-yl)carbamate
CID 69411375
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
aluminum naphthalene-1-sulfonic acid
CID 19753639
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-acetylphenyl)carbamate
CID 2994007

Frequently Asked Questions

What is the IUPAC name of 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid (CID 154164204) is 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid is O=C(Nc1ccc2c(S(=O)(=O)O)cccc2c1)OCc1ccccc1.
What is the InChIKey of 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid?
The InChIKey is HSGGGBRDRXTROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c20-18(24-12-13-5-2-1-3-6-13)19-15-9-10-16-14(11-15)7-4-8-17(16)25(21,22)23/h1-11H,12H2,(H,19,20)(H,21,22,23).
What are the key properties of 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid?
6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid has a molecular weight of 357.39 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylmethoxycarbonylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 154164204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).