(5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid

C18H16Cl2F2N2O10S2 — CID 123207486

IUPAC(5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid
SMILESO=[N+]([O-])c1cc(C(CC[C@H](CS(=O)(=O)O)c2cc([N+](=O)[O-])c(Cl)cc2F)CS(=O)(=O)O)c(F)cc1Cl
InChIInChI=1S/C18H16Cl2F2N2O10S2/c19-13-5-15(21)11(3-17(13)23(25)26)9(7-35(29,30)31)1-2-10(8-36(32,33)34)12-4-18(24(27)28)14(20)6-16(12)22/h3-6,9-10H,1-2,7-8H2,(H,29,30,31)(H,32,33,34)/t9-,10?/m1/s1
InChIKeyPVRBWAIABQZILW-YHMJZVADSA-N
MW593.37 g/mol
LogP4.51
Rot. Bonds11

About (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid

(5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid (PubChem CID 123207486) has the molecular formula C18H16Cl2F2N2O10S2 and a molecular weight of 593.37 g/mol. Its IUPAC name is (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid.

Molecular Properties

Compound Name(5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid
PubChem CID123207486
Molecular FormulaC18H16Cl2F2N2O10S2
Molecular Weight593.37 g/mol
Exact Mass591.96
IUPAC Name(5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid
SMILESO=[N+]([O-])c1cc(C(CC[C@H](CS(=O)(=O)O)c2cc([N+](=O)[O-])c(Cl)cc2F)CS(=O)(=O)O)c(F)cc1Cl
InChIInChI=1S/C18H16Cl2F2N2O10S2/c19-13-5-15(21)11(3-17(13)23(25)26)9(7-35(29,30)31)1-2-10(8-36(32,33)34)12-4-18(24(27)28)14(20)6-16(12)22/h3-6,9-10H,1-2,7-8H2,(H,29,30,31)(H,32,33,34)/t9-,10?/m1/s1
InChIKeyPVRBWAIABQZILW-YHMJZVADSA-N
XLogP4.51
TPSA195.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate
CID 58032057
1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
CID 175114073
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
CID 158430373
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714
1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene
CID 66102910

Frequently Asked Questions

What is the IUPAC name of (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid?
The IUPAC name of (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid (CID 123207486) is (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid.
What is the SMILES notation for (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid?
The canonical SMILES for (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid is O=[N+]([O-])c1cc(C(CC[C@H](CS(=O)(=O)O)c2cc([N+](=O)[O-])c(Cl)cc2F)CS(=O)(=O)O)c(F)cc1Cl.
What is the InChIKey of (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid?
The InChIKey is PVRBWAIABQZILW-YHMJZVADSA-N. The full InChI is InChI=1S/C18H16Cl2F2N2O10S2/c19-13-5-15(21)11(3-17(13)23(25)26)9(7-35(29,30)31)1-2-10(8-36(32,33)34)12-4-18(24(27)28)14(20)6-16(12)22/h3-6,9-10H,1-2,7-8H2,(H,29,30,31)(H,32,33,34)/t9-,10?/m1/s1.
What are the key properties of (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid?
(5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid has a molecular weight of 593.37 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid is sourced from PubChem (CID 123207486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).