[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C18H12F9NO5S — CID 15419132

IUPAC[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C18H12F9NO5S/c19-15(20,17(23,24)25)16(21,22)18(26,27)34(30,31)33-13-8-6-12(7-9-13)28-14(29)32-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,28,29)
InChIKeyXVPYMHCXGNTREQ-UHFFFAOYSA-N
MW525.35 g/mol
LogP5.57
Rot. Bonds8

About [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 15419132) has the molecular formula C18H12F9NO5S and a molecular weight of 525.35 g/mol. Its IUPAC name is [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID15419132
Molecular FormulaC18H12F9NO5S
Molecular Weight525.35 g/mol
Exact Mass525.03
IUPAC Name[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C18H12F9NO5S/c19-15(20,17(23,24)25)16(21,22)18(26,27)34(30,31)33-13-8-6-12(7-9-13)28-14(29)32-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,28,29)
InChIKeyXVPYMHCXGNTREQ-UHFFFAOYSA-N
XLogP5.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
CID 58862455
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-2-hydroxybenzoic acid
CID 71392583
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140

Frequently Asked Questions

What is the IUPAC name of [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 15419132) is [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=C(Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XVPYMHCXGNTREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F9NO5S/c19-15(20,17(23,24)25)16(21,22)18(26,27)34(30,31)33-13-8-6-12(7-9-13)28-14(29)32-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,28,29).
What are the key properties of [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 525.35 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylmethoxycarbonylamino)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 15419132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).