2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid

C18H13F2O10PS3 — CID 75493005

IUPAC2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid
SMILESO=P(c1cccc(S(=O)(=O)O)c1)(c1ccc(F)c(S(=O)(=O)O)c1)c1ccc(F)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H13F2O10PS3/c19-15-6-4-12(9-17(15)33(25,26)27)31(21,11-2-1-3-14(8-11)32(22,23)24)13-5-7-16(20)18(10-13)34(28,29)30/h1-10H,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyQNRCNSFPUDJZMJ-UHFFFAOYSA-N
MW554.46 g/mol
LogP1.34
Rot. Bonds6

About 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid

2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid (PubChem CID 75493005) has the molecular formula C18H13F2O10PS3 and a molecular weight of 554.46 g/mol. Its IUPAC name is 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid
PubChem CID75493005
Molecular FormulaC18H13F2O10PS3
Molecular Weight554.46 g/mol
Exact Mass553.94
IUPAC Name2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid
SMILESO=P(c1cccc(S(=O)(=O)O)c1)(c1ccc(F)c(S(=O)(=O)O)c1)c1ccc(F)c(S(=O)(=O)O)c1
InChIInChI=1S/C18H13F2O10PS3/c19-15-6-4-12(9-17(15)33(25,26)27)31(21,11-2-1-3-14(8-11)32(22,23)24)13-5-7-16(20)18(10-13)34(28,29)30/h1-10H,(H,22,23,24)(H,25,26,27)(H,28,29,30)
InChIKeyQNRCNSFPUDJZMJ-UHFFFAOYSA-N
XLogP1.34
TPSA180.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.46
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-bis(4-fluorophenyl)phosphorylbenzenesulfonic acid
CID 75493014
CID 131852252
CID 131852252
3-bis[3-chlorosulfonyl-4-(1,2,2-trifluoroethenoxy)phenyl]phosphorylbenzenesulfonyl fluoride
CID 87812295
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
benzene;2-fluorobenzenesulfonic acid
CID 174946544
1-bis(3-fluorophenyl)phosphoryl-3-fluorobenzene
CID 23234470
sodium 3-bis(4-aminophenyl)phosphorylbenzenesulfonate
CID 101013990
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride
CID 174972192
4-fluoronaphthalene-2-sulfonic acid
CID 56841923
2,6-difluorobenzenesulfonic acid
CID 14766952
5-hydroxynaphthalene-1,7-disulfonic acid
CID 21259642

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid?
The IUPAC name of 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid (CID 75493005) is 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid.
What is the SMILES notation for 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid?
The canonical SMILES for 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid is O=P(c1cccc(S(=O)(=O)O)c1)(c1ccc(F)c(S(=O)(=O)O)c1)c1ccc(F)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid?
The InChIKey is QNRCNSFPUDJZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2O10PS3/c19-15-6-4-12(9-17(15)33(25,26)27)31(21,11-2-1-3-14(8-11)32(22,23)24)13-5-7-16(20)18(10-13)34(28,29)30/h1-10H,(H,22,23,24)(H,25,26,27)(H,28,29,30).
What are the key properties of 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid?
2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid has a molecular weight of 554.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-fluoro-3-sulfophenyl)-(3-sulfophenyl)phosphoryl]benzenesulfonic acid is sourced from PubChem (CID 75493005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).