CID 135853525

C18H11ClN2O6SSr-2 — CID 135853525

IUPAC—
SMILESCc1cc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Sr]
InChIInChI=1S/C18H13ClN2O6S.Sr/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/p-2/b21-20+;
InChIKeyYDHVXVHNVWJJNR-ANVLNOONSA-L
MW506.43 g/mol
LogP3.51
Rot. Bonds4

About CID 135853525

CID 135853525 (PubChem CID 135853525) has the molecular formula C18H11ClN2O6SSr-2 and a molecular weight of 506.43 g/mol.

Molecular Properties

Compound NameCID 135853525
PubChem CID135853525
Molecular FormulaC18H11ClN2O6SSr-2
Molecular Weight506.43 g/mol
Exact Mass505.91
IUPAC Name—
SMILESCc1cc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Sr]
InChIInChI=1S/C18H13ClN2O6S.Sr/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/p-2/b21-20+;
InChIKeyYDHVXVHNVWJJNR-ANVLNOONSA-L
XLogP3.51
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

strontium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-chloro-4-ethylbenzenesulfonate
CID 135666449
bis(2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonate);methane
CID 167712727
CID 135853722
CID 135853722
5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonate
CID 139595511
calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
CID 135565416
calcium;4-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid;hydride
CID 173363896
calcium 2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135487685
sodium 1-[(4-chloro-5-methyl-2-sulfophenyl)diazenyl]naphthalen-2-olate
CID 102269573
calcium [2-[(3-carboxy-2-oxidonaphthalen-1-yl)diazenyl]naphthalen-1-yl]methanesulfonate
CID 135666507
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
tris(barium(2+));4-[(5-chloro-4-methyl-2-sulfonatophenyl)diazenyl]-3-oxidonaphthalene-2,7-disulfonate;5-[(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-6-oxido-7-sulfonaphthalene-2-sulfonate
CID 170845274

Frequently Asked Questions

What is the IUPAC name of CID 135853525?
The IUPAC name of CID 135853525 (CID 135853525) is not available.
What is the SMILES notation for CID 135853525?
The canonical SMILES for CID 135853525 is Cc1cc(/N=N/c2c([O-])c(C(=O)O)cc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Sr].
What is the InChIKey of CID 135853525?
The InChIKey is YDHVXVHNVWJJNR-ANVLNOONSA-L. The full InChI is InChI=1S/C18H13ClN2O6S.Sr/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);/p-2/b21-20+;.
What are the key properties of CID 135853525?
CID 135853525 has a molecular weight of 506.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135853525 is sourced from PubChem (CID 135853525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).