1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid

C34H26ClNO4S — CID 174548112

IUPAC1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2cccnc2c1.O=S(=O)(c1cccc(Cl)c1)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C24H19ClO2S.C10H7NO2/c25-17-6-3-7-18(15-17)28(26,27)24-10-4-9-20-22-12-11-16-5-1-2-8-19(16)21(22)13-14-23(20)24;12-10(13)8-4-3-7-2-1-5-11-9(7)6-8/h1-3,5-8,11-15,24H,4,9-10H2;1-6H,(H,12,13)
InChIKeyCTXSQYCIXTVXNX-UHFFFAOYSA-N
MW580.11 g/mol
LogP8.43
Rot. Bonds3

About 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid

1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid (PubChem CID 174548112) has the molecular formula C34H26ClNO4S and a molecular weight of 580.11 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid
PubChem CID174548112
Molecular FormulaC34H26ClNO4S
Molecular Weight580.11 g/mol
Exact Mass579.13
IUPAC Name1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2cccnc2c1.O=S(=O)(c1cccc(Cl)c1)C1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C24H19ClO2S.C10H7NO2/c25-17-6-3-7-18(15-17)28(26,27)24-10-4-9-20-22-12-11-16-5-1-2-8-19(16)21(22)13-14-23(20)24;12-10(13)8-4-3-7-2-1-5-11-9(7)6-8/h1-3,5-8,11-15,24H,4,9-10H2;1-6H,(H,12,13)
InChIKeyCTXSQYCIXTVXNX-UHFFFAOYSA-N
XLogP8.43
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.11
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid (CID 174548112) is 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid is O=C(O)c1ccc2cccnc2c1.O=S(=O)(c1cccc(Cl)c1)C1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid?
The InChIKey is CTXSQYCIXTVXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClO2S.C10H7NO2/c25-17-6-3-7-18(15-17)28(26,27)24-10-4-9-20-22-12-11-16-5-1-2-8-19(16)21(22)13-14-23(20)24;12-10(13)8-4-3-7-2-1-5-11-9(7)6-8/h1-3,5-8,11-15,24H,4,9-10H2;1-6H,(H,12,13).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid?
1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid has a molecular weight of 580.11 g/mol, XLogP of 8.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-1,2,3,4-tetrahydrochrysene;quinoline-7-carboxylic acid is sourced from PubChem (CID 174548112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).