4-amino-6-butylbenzene-1,3-disulfonyl chloride

C10H13Cl2NO4S2 — CID 154207935

IUPAC4-amino-6-butylbenzene-1,3-disulfonyl chloride
SMILESCCCCc1cc(N)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H13Cl2NO4S2/c1-2-3-4-7-5-8(13)10(19(12,16)17)6-9(7)18(11,14)15/h5-6H,2-4,13H2,1H3
InChIKeyGNWMOHATRIOYCT-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.47
Rot. Bonds5

About 4-amino-6-butylbenzene-1,3-disulfonyl chloride

4-amino-6-butylbenzene-1,3-disulfonyl chloride (PubChem CID 154207935) has the molecular formula C10H13Cl2NO4S2 and a molecular weight of 346.26 g/mol. Its IUPAC name is 4-amino-6-butylbenzene-1,3-disulfonyl chloride.

Molecular Properties

Compound Name4-amino-6-butylbenzene-1,3-disulfonyl chloride
PubChem CID154207935
Molecular FormulaC10H13Cl2NO4S2
Molecular Weight346.26 g/mol
Exact Mass344.97
IUPAC Name4-amino-6-butylbenzene-1,3-disulfonyl chloride
SMILESCCCCc1cc(N)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H13Cl2NO4S2/c1-2-3-4-7-5-8(13)10(19(12,16)17)6-9(7)18(11,14)15/h5-6H,2-4,13H2,1H3
InChIKeyGNWMOHATRIOYCT-UHFFFAOYSA-N
XLogP2.47
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-6-butylbenzene-1,3-disulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butylazulene-1-sulfonyl chloride
CID 11778555
2-amino-4,5-dichlorobenzenesulfonyl chloride
CID 12637874
4-butyl-2-methyl-5-methylsulfonylbenzoyl chloride
CID 174327508
4-butyl-2,5-difluoroaniline
CID 107616102
5-bromo-4-butyl-2-methylaniline
CID 130538000
1-butylnaphthalene-2-sulfonyl chloride
CID 21243977
4-iodo-2-pentylbenzenesulfonamide
CID 22908610
2,3-dibutyl-5-nitroaniline
CID 67257238
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
4-bromo-2-butylaniline
CID 23053370
2-butyl-5-propan-2-ylbenzenesulfonamide
CID 142683434
butyl 3-chlorosulfonyl-4-(methoxymethyl)benzoate
CID 65395963

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-butylbenzene-1,3-disulfonyl chloride?
The IUPAC name of 4-amino-6-butylbenzene-1,3-disulfonyl chloride (CID 154207935) is 4-amino-6-butylbenzene-1,3-disulfonyl chloride.
What is the SMILES notation for 4-amino-6-butylbenzene-1,3-disulfonyl chloride?
The canonical SMILES for 4-amino-6-butylbenzene-1,3-disulfonyl chloride is CCCCc1cc(N)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-amino-6-butylbenzene-1,3-disulfonyl chloride?
The InChIKey is GNWMOHATRIOYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO4S2/c1-2-3-4-7-5-8(13)10(19(12,16)17)6-9(7)18(11,14)15/h5-6H,2-4,13H2,1H3.
What are the key properties of 4-amino-6-butylbenzene-1,3-disulfonyl chloride?
4-amino-6-butylbenzene-1,3-disulfonyl chloride has a molecular weight of 346.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-butylbenzene-1,3-disulfonyl chloride is sourced from PubChem (CID 154207935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).