CID 18729117

C11H10BNO7S2 — CID 18729117

IUPAC—
SMILES[B]Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(C)c(O)c12
InChIInChI=1S/C11H10BNO7S2/c1-5-9(22(18,19)20)4-6-8(21(15,16)17)3-2-7(13-12)10(6)11(5)14/h2-4,13-14H,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyOPSRLXCTYSUQOR-UHFFFAOYSA-N
MW343.15 g/mol
LogP0.84
Rot. Bonds3

About CID 18729117

CID 18729117 (PubChem CID 18729117) has the molecular formula C11H10BNO7S2 and a molecular weight of 343.15 g/mol.

Molecular Properties

Compound NameCID 18729117
PubChem CID18729117
Molecular FormulaC11H10BNO7S2
Molecular Weight343.15 g/mol
Exact Mass343.00
IUPAC Name—
SMILES[B]Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(C)c(O)c12
InChIInChI=1S/C11H10BNO7S2/c1-5-9(22(18,19)20)4-6-8(21(15,16)17)3-2-7(13-12)10(6)11(5)14/h2-4,13-14H,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyOPSRLXCTYSUQOR-UHFFFAOYSA-N
XLogP0.84
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6-methyl-4-(methylamino)naphthalene-1,7-disulfonic acid
CID 154524662
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid
CID 163759668
4,5,6-trimethylnaphthalene-1-sulfonic acid
CID 54551702
4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
CID 131880702
CID 131880702
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
CID 173448929
CID 173448929
3-hydroxy-4-methylnaphthalene-2,7-disulfonic acid
CID 20736921

Frequently Asked Questions

What is the IUPAC name of CID 18729117?
The IUPAC name of CID 18729117 (CID 18729117) is not available.
What is the SMILES notation for CID 18729117?
The canonical SMILES for CID 18729117 is [B]Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(C)c(O)c12.
What is the InChIKey of CID 18729117?
The InChIKey is OPSRLXCTYSUQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BNO7S2/c1-5-9(22(18,19)20)4-6-8(21(15,16)17)3-2-7(13-12)10(6)11(5)14/h2-4,13-14H,1H3,(H,15,16,17)(H,18,19,20).
What are the key properties of CID 18729117?
CID 18729117 has a molecular weight of 343.15 g/mol, XLogP of 0.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18729117 is sourced from PubChem (CID 18729117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).