3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride

C16H16ClN3O3S — CID 18377851

IUPAC3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride
SMILESCCC(C)c1cc(S(=O)(=O)Cl)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C16H16ClN3O3S/c1-3-10(2)12-8-11(24(17,22)23)9-15(16(12)21)20-18-13-6-4-5-7-14(13)19-20/h4-10,21H,3H2,1-2H3
InChIKeyMSZOXDUAHJMEBW-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.57
Rot. Bonds4

About 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride

3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride (PubChem CID 18377851) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride
PubChem CID18377851
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride
SMILESCCC(C)c1cc(S(=O)(=O)Cl)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C16H16ClN3O3S/c1-3-10(2)12-8-11(24(17,22)23)9-15(16(12)21)20-18-13-6-4-5-7-14(13)19-20/h4-10,21H,3H2,1-2H3
InChIKeyMSZOXDUAHJMEBW-UHFFFAOYSA-N
XLogP3.57
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride?
The IUPAC name of 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride (CID 18377851) is 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride.
What is the SMILES notation for 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride?
The canonical SMILES for 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride is CCC(C)c1cc(S(=O)(=O)Cl)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride?
The InChIKey is MSZOXDUAHJMEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-3-10(2)12-8-11(24(17,22)23)9-15(16(12)21)20-18-13-6-4-5-7-14(13)19-20/h4-10,21H,3H2,1-2H3.
What are the key properties of 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride?
3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride has a molecular weight of 365.84 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonyl chloride is sourced from PubChem (CID 18377851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).