4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate

C21H22FO6S- — CID 177111329

IUPAC4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)[O-])cc3)ccc2F)CCCC1
InChIInChI=1S/C21H23FO6S/c1-14(2)21(11-3-4-12-21)28-19-13-15(5-10-18(19)22)20(23)27-16-6-8-17(9-7-16)29(24,25)26/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25,26)/p-1
InChIKeyQQWVYIQQMJEFSV-UHFFFAOYSA-M
MW421.47 g/mol
LogP4.30
Rot. Bonds6

About 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate

4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate (PubChem CID 177111329) has the molecular formula C21H22FO6S- and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate
PubChem CID177111329
Molecular FormulaC21H22FO6S-
Molecular Weight421.47 g/mol
Exact Mass421.11
IUPAC Name4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate
SMILESCC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)[O-])cc3)ccc2F)CCCC1
InChIInChI=1S/C21H23FO6S/c1-14(2)21(11-3-4-12-21)28-19-13-15(5-10-18(19)22)20(23)27-16-6-8-17(9-7-16)29(24,25)26/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25,26)/p-1
InChIKeyQQWVYIQQMJEFSV-UHFFFAOYSA-M
XLogP4.30
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
1,3-Benzenedicarboxylic acid, 5-(4-sulfophenoxy)-, 1,3-dimethyl ester, sodium salt (1:1)
CID 23686656
4-[3,5-Bis(methoxycarbonyl)phenoxy]benzenesulfonic acid
CID 117543
Benzenesulfonyl chloride, 4-(benzoyloxy)-
CID 190100
Benzenesulfonic acid, 4-(benzoyloxy)-
CID 11022224
4-(4-Ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
(4-sulfamoylphenyl) 2-(6-fluoro-2-methyl-3H-inden-1-yl)prop-2-enoate
CID 67583107
[3-[(4-Fluorophenyl)sulfonyloxymethyl]phenyl] 2-acetyloxybenzoate
CID 73505513
4-Benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89153408
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate?
The IUPAC name of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate (CID 177111329) is 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate.
What is the SMILES notation for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate?
The canonical SMILES for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate is CC(C)C1(Oc2cc(C(=O)Oc3ccc(S(=O)(=O)[O-])cc3)ccc2F)CCCC1.
What is the InChIKey of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate?
The InChIKey is QQWVYIQQMJEFSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23FO6S/c1-14(2)21(11-3-4-12-21)28-19-13-15(5-10-18(19)22)20(23)27-16-6-8-17(9-7-16)29(24,25)26/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate?
4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate has a molecular weight of 421.47 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxybenzenesulfonate is sourced from PubChem (CID 177111329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).