Chemical ID: 4759754

c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Chemical ID:
4759754
Name [?]:
8-hydroxypyrene-1,3,6-trisulfonate
SMILES [?]:
c1cc2c(cc(c3c2c4c1c(cc(c4cc3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChi [?]:
InChI=1/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3
InChi Info:
AuxInfo=1/1/N:1,2,15,16,12,5,10,14,3,7,11,13,4,6,9,8,21,18,19,20,27,28,29,23,24,25,17,26,22/E:(18,19,20)(21,22,23)(24,25,26)/CRV:27.6,28.6,29.6/rA:29nCCCCCCCCCCCCCCCCSOOO-OSOOO-SOOO-/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s10;d11;s12;s9d13;s14;s7d15;s13;d17;d17;s17;s11;s6;d22;d22;s22;s4;d26;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H7O10S3-3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-158.405
Area:555.378
Solvation:-172.289
Coulombic:89.1792
Bond Count [?]
All:32
Single:18
Double:14
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:455.419
H-Bond Donors:1
H-Bond Acceptors:10
XLogP:0.32
LogP (Chemaxon):0.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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