5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid

C21H16ClNO5S — CID 87330347

IUPAC5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid
SMILESO=C(Nc1ccc(Cl)cc1S(=O)(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H16ClNO5S/c22-13-9-10-19(20(11-13)29(25,26)27)23-21(24)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18H,12H2,(H,23,24)(H,25,26,27)
InChIKeyOJOPJDJREFBDHK-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.95
Rot. Bonds4

About 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid

5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid (PubChem CID 87330347) has the molecular formula C21H16ClNO5S and a molecular weight of 429.88 g/mol. Its IUPAC name is 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid
PubChem CID87330347
Molecular FormulaC21H16ClNO5S
Molecular Weight429.88 g/mol
Exact Mass429.04
IUPAC Name5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid
SMILESO=C(Nc1ccc(Cl)cc1S(=O)(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H16ClNO5S/c22-13-9-10-19(20(11-13)29(25,26)27)23-21(24)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18H,12H2,(H,23,24)(H,25,26,27)
InChIKeyOJOPJDJREFBDHK-UHFFFAOYSA-N
XLogP4.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
9H-fluoren-9-ylmethyl N-(5-amino-2-hydroxyphenyl)carbamate
CID 130987687
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 168638822
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-sulfophenyl)propanoic acid
CID 75627337
(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid?
The IUPAC name of 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid (CID 87330347) is 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid?
The canonical SMILES for 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid is O=C(Nc1ccc(Cl)cc1S(=O)(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid?
The InChIKey is OJOPJDJREFBDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5S/c22-13-9-10-19(20(11-13)29(25,26)27)23-21(24)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18H,12H2,(H,23,24)(H,25,26,27).
What are the key properties of 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid?
5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid has a molecular weight of 429.88 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid is sourced from PubChem (CID 87330347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).