4-(benzenesulfonyl)-3-chloroaniline

C12H10ClNO2S — CID 2807009

IUPAC4-(benzenesulfonyl)-3-chloroaniline
SMILESNc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10ClNO2S/c13-11-8-9(14)6-7-12(11)17(15,16)10-4-2-1-3-5-10/h1-8H,14H2
InChIKeyIIIBGHFAYVJNTN-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.76
Rot. Bonds2

About 4-(benzenesulfonyl)-3-chloroaniline

4-(benzenesulfonyl)-3-chloroaniline (PubChem CID 2807009) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-chloroaniline.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-chloroaniline
PubChem CID2807009
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name4-(benzenesulfonyl)-3-chloroaniline
SMILESNc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10ClNO2S/c13-11-8-9(14)6-7-12(11)17(15,16)10-4-2-1-3-5-10/h1-8H,14H2
InChIKeyIIIBGHFAYVJNTN-UHFFFAOYSA-N
XLogP2.76
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-chloroaniline?
The IUPAC name of 4-(benzenesulfonyl)-3-chloroaniline (CID 2807009) is 4-(benzenesulfonyl)-3-chloroaniline.
What is the SMILES notation for 4-(benzenesulfonyl)-3-chloroaniline?
The canonical SMILES for 4-(benzenesulfonyl)-3-chloroaniline is Nc1ccc(S(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of 4-(benzenesulfonyl)-3-chloroaniline?
The InChIKey is IIIBGHFAYVJNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-11-8-9(14)6-7-12(11)17(15,16)10-4-2-1-3-5-10/h1-8H,14H2.
What are the key properties of 4-(benzenesulfonyl)-3-chloroaniline?
4-(benzenesulfonyl)-3-chloroaniline has a molecular weight of 267.74 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-chloroaniline is sourced from PubChem (CID 2807009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).